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ANALYTICONDISCOVERY-ZINC03842088

 MMsINC code: MMs00028874
Type: Neutral
Formula: C25H37N5O4
SMILES:   O=C(N1CC(N(CC1)C(=O)C)C(=O)NC(CC1CCCCC1)C(=O)N)c1ccc(N(C)C)c
c1
InChI:   InChI=1/C25H37N5O4/c1-17(31)30-14-13-29(25(34)19-9-11-20(12-10-19)28(2)3)16-22(30)24(33)27-21(23(26)32)15-18-7-5-4-6-8-18/h9-12,18,21-22H,4-8,13-16H2,1-3H3,(H2,26,32)(H,27,33)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.602 g/mol  logS: -5.02938  SlogP: 1.366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134317  Sterimol/B1: 2.18643  Sterimol/B2: 4.34843  Sterimol/B3: 5.08971
  Sterimol/B4: 9.74394  Sterimol/L: 17.419 
 
 Surface and Volume Properties
  Accessible surface: 767.63  Positive charged surface: 590.396  Negative charged surface: 177.234  Volume: 462.25
  Hydrophobic surface: 612.633  Hydrophilic surface: 154.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.