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NCID-ZINC01684077

 MMsINC code: MMs02317573
Type: Neutral
Formula: C21H22N2O
SMILES:   O1c2c(N(c3c1cccc3)CCCN(C)C)cc1c(c2)cccc1
InChI:   InChI=1/C21H22N2O/c1-22(2)12-7-13-23-18-10-5-6-11-20(18)24-21-15-17-9-4-3-8-16(17)14-19(21)23/h3-6,8-11,14-15H,7,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.42 g/mol  logS: -5.66264  SlogP: 5.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923471  Sterimol/B1: 2.34845  Sterimol/B2: 2.90812  Sterimol/B3: 4.63619
  Sterimol/B4: 10.3464  Sterimol/L: 14.9443 
 
 Surface and Volume Properties
  Accessible surface: 580.395  Positive charged surface: 398.302  Negative charged surface: 173.026  Volume: 328.625
  Hydrophobic surface: 570.997  Hydrophilic surface: 9.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02317574
NCID-ZINC01684077