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CHEMDIV-ZINC06877327

 MMsINC code: MMs01052611
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(C(=O)c1ccc(NC(=O)N2CCC(CC2)CN2CCc3c(C2)cccc3)cc1)C
InChI:   InChI=1/C24H29N3O3/c1-30-23(28)20-6-8-22(9-7-20)25-24(29)27-14-10-18(11-15-27)16-26-13-12-19-4-2-3-5-21(19)17-26/h2-9,18H,10-17H2,1H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=89.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.1823  SlogP: 4.04177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435841  Sterimol/B1: 3.92055  Sterimol/B2: 4.33568  Sterimol/B3: 4.39861
  Sterimol/B4: 5.12387  Sterimol/L: 22.6442 
 
 Surface and Volume Properties
  Accessible surface: 717.328  Positive charged surface: 518.521  Negative charged surface: 198.807  Volume: 403.125
  Hydrophobic surface: 640.349  Hydrophilic surface: 76.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01052612
CHEMDIV-ZINC06877327