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IBS-ZINC06658997

 MMsINC code: MMs01959798
Type: Neutral
Formula: C24H35N3O2
SMILES:   O=C(NC1CCCCC1)C1CCC(CC1)CNC(=O)C1NCc2c(C1)cccc2
InChI:   InChI=1/C24H35N3O2/c28-23(27-21-8-2-1-3-9-21)18-12-10-17(11-13-18)15-26-24(29)22-14-19-6-4-5-7-20(19)16-25-22/h4-7,17-18,21-22,25H,1-3,8-16H2,(H,26,29)(H,27,28)/t17-,18+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.563 g/mol  logS: -3.91426  SlogP: 3.33877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601739  Sterimol/B1: 2.52516  Sterimol/B2: 3.06227  Sterimol/B3: 5.29391
  Sterimol/B4: 8.86881  Sterimol/L: 19.534 
 
 Surface and Volume Properties
  Accessible surface: 717.194  Positive charged surface: 523.97  Negative charged surface: 193.224  Volume: 408.5
  Hydrophobic surface: 625.073  Hydrophilic surface: 92.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.