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CHEMDIV-ZINC03657822

 MMsINC code: MMs00915395
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)NCCCN(CC)CC
InChI:   InChI=1/C25H33N3O3/c1-5-28(6-2)17-9-16-26-24(29)22-20-10-7-8-11-21(20)25(30)27(3)23(22)18-12-14-19(31-4)15-13-18/h7-8,10-15,22-23H,5-6,9,16-17H2,1-4H3,(H,26,29)/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.22838  SlogP: 3.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804565  Sterimol/B1: 3.18702  Sterimol/B2: 4.46406  Sterimol/B3: 6.34101
  Sterimol/B4: 9.29177  Sterimol/L: 15.6965 
 
 Surface and Volume Properties
  Accessible surface: 729.991  Positive charged surface: 528.076  Negative charged surface: 201.915  Volume: 423.75
  Hydrophobic surface: 623.797  Hydrophilic surface: 106.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs00915396
CHEMDIV-ZINC03657822