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NCID-ZINC05840016

 MMsINC code: MMs02505412
Type: Neutral
Formula: C25H34N4O3
SMILES:   O=C(NC(CC(C)C)C(=O)NC)C(NC(=O)N(CC)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C25H34N4O3/c1-5-29(20-14-10-7-11-15-20)25(32)28-22(17-19-12-8-6-9-13-19)24(31)27-21(16-18(2)3)23(30)26-4/h6-15,18,21-22H,5,16-17H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.572 g/mol  logS: -5.38334  SlogP: 3.11067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185591  Sterimol/B1: 2.42238  Sterimol/B2: 5.05026  Sterimol/B3: 5.39238
  Sterimol/B4: 10.0331  Sterimol/L: 17.7324 
 
 Surface and Volume Properties
  Accessible surface: 754.945  Positive charged surface: 518.567  Negative charged surface: 236.378  Volume: 448.625
  Hydrophobic surface: 624.43  Hydrophilic surface: 130.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.