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CHEMDIV-ZINC06803508

 MMsINC code: MMs01030662
Type: Neutral
Formula: C24H28N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCCC1C)Cc1ccccc1
InChI:   InChI=1/C24H28N2O2/c1-17-9-5-7-13-21(17)25-15-20-19-12-6-8-14-22(19)26(23(20)24(27)28)16-18-10-3-2-4-11-18/h2-4,6,8,10-12,14,17,21,25H,5,7,9,13,15-16H2,1H3,(H,27,28)/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -4.87242  SlogP: 5.5889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722222  Sterimol/B1: 2.42566  Sterimol/B2: 2.93293  Sterimol/B3: 5.13217
  Sterimol/B4: 8.66761  Sterimol/L: 17.3851 
 
 Surface and Volume Properties
  Accessible surface: 633.494  Positive charged surface: 412.978  Negative charged surface: 215.109  Volume: 385.125
  Hydrophobic surface: 534.557  Hydrophilic surface: 98.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.