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PUBCHEM-ZINC05689093

 MMsINC code: MMs03349401
Type: Neutral
Formula: C27H31N3O2
SMILES:   O(C)c1ccc(cc1)CN(N1c2c(cccc2)C(CCN(C)C)(c2ccccc2)C1=O)C
InChI:   InChI=1/C27H31N3O2/c1-28(2)19-18-27(22-10-6-5-7-11-22)24-12-8-9-13-25(24)30(26(27)31)29(3)20-21-14-16-23(32-4)17-15-21/h5-17H,18-20H2,1-4H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -4.87268  SlogP: 4.593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315668  Sterimol/B1: 4.25559  Sterimol/B2: 5.00763  Sterimol/B3: 5.71045
  Sterimol/B4: 7.41839  Sterimol/L: 15.4111 
 
 Surface and Volume Properties
  Accessible surface: 680.737  Positive charged surface: 503.565  Negative charged surface: 177.171  Volume: 438.625
  Hydrophobic surface: 647.377  Hydrophilic surface: 33.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03349402
PUBCHEM-ZINC05689093