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CHEMDIV-ZINC04569131

 MMsINC code: MMs00937936
Type: Neutral
Formula: C21H32N2O
SMILES:   O=C(NC1CCCC1)C(N1CC(CC(C1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H32N2O/c1-15-8-10-18(11-9-15)20(21(24)22-19-6-4-5-7-19)23-13-16(2)12-17(3)14-23/h8-11,16-17,19-20H,4-7,12-14H2,1-3H3,(H,22,24)/t16-,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.5 g/mol  logS: -4.01643  SlogP: 4.16832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119424  Sterimol/B1: 2.12077  Sterimol/B2: 3.20966  Sterimol/B3: 4.02498
  Sterimol/B4: 11.2033  Sterimol/L: 15.2747 
 
 Surface and Volume Properties
  Accessible surface: 623.55  Positive charged surface: 452.399  Negative charged surface: 171.151  Volume: 358.875
  Hydrophobic surface: 568.53  Hydrophilic surface: 55.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00937937
CHEMDIV-ZINC04569131