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CHEMDIV-ZINC04570984

 MMsINC code: MMs00938041
Type: Neutral
Formula: C21H32N2O
SMILES:   O=C(NC1CCCCC1)C(N1CC(CCC1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H32N2O/c1-16-10-12-18(13-11-16)20(23-14-6-7-17(2)15-23)21(24)22-19-8-4-3-5-9-19/h10-13,17,19-20H,3-9,14-15H2,1-2H3,(H,22,24)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.5 g/mol  logS: -4.32988  SlogP: 4.31242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111683  Sterimol/B1: 2.00034  Sterimol/B2: 3.31918  Sterimol/B3: 4.15309
  Sterimol/B4: 11.9416  Sterimol/L: 14.9718 
 
 Surface and Volume Properties
  Accessible surface: 630.747  Positive charged surface: 474.184  Negative charged surface: 156.563  Volume: 356.5
  Hydrophobic surface: 589.096  Hydrophilic surface: 41.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00938042
CHEMDIV-ZINC04570984