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CHEMDIV-ZINC04570250

 MMsINC code: MMs00937987
Type: Neutral
Formula: C21H26N2O
SMILES:   O=C(NC1CCCC1)C(N(Cc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C21H26N2O/c1-23(16-17-10-4-2-5-11-17)20(18-12-6-3-7-13-18)21(24)22-19-14-8-9-15-19/h2-7,10-13,19-20H,8-9,14-16H2,1H3,(H,22,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -4.15272  SlogP: 4.2804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130561  Sterimol/B1: 2.5791  Sterimol/B2: 5.09292  Sterimol/B3: 5.26656
  Sterimol/B4: 6.60479  Sterimol/L: 15.3557 
 
 Surface and Volume Properties
  Accessible surface: 601.776  Positive charged surface: 407.377  Negative charged surface: 194.399  Volume: 343.375
  Hydrophobic surface: 580.899  Hydrophilic surface: 20.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00937988
CHEMDIV-ZINC04570250