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OTAVA-ZINC01935213

 MMsINC code: MMs02569788
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(CCC)c1ccc(NCC(=O)Nc2ccc(cc2)CC)cc1
InChI:   InChI=1/C19H24N2O2/c1-3-13-23-18-11-9-16(10-12-18)20-14-19(22)21-17-7-5-15(4-2)6-8-17/h5-12,20H,3-4,13-14H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -4.74627  SlogP: 4.08837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114556  Sterimol/B1: 2.50916  Sterimol/B2: 2.92546  Sterimol/B3: 3.06367
  Sterimol/B4: 6.13171  Sterimol/L: 22.8731 
 
 Surface and Volume Properties
  Accessible surface: 637.553  Positive charged surface: 425.589  Negative charged surface: 211.964  Volume: 326.25
  Hydrophobic surface: 520.095  Hydrophilic surface: 117.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.