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NCID-ZINC06018579

 MMsINC code: MMs02517576
Type: Neutral
Formula: C20H21ClN2O2
SMILES:   Clc1ccc(cc1)C1(O)N(C2CCCCC2N)C(=O)c2c1cccc2
InChI:   InChI=1/C20H21ClN2O2/c21-14-11-9-13(10-12-14)20(25)16-6-2-1-5-15(16)19(24)23(20)18-8-4-3-7-17(18)22/h1-2,5-6,9-12,17-18,25H,3-4,7-8,22H2/t17-,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.853 g/mol  logS: -4.55031  SlogP: 3.5706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229403  Sterimol/B1: 2.20541  Sterimol/B2: 2.71715  Sterimol/B3: 5.12286
  Sterimol/B4: 10.507  Sterimol/L: 13.7787 
 
 Surface and Volume Properties
  Accessible surface: 562.058  Positive charged surface: 316.667  Negative charged surface: 245.39  Volume: 335.375
  Hydrophobic surface: 473.073  Hydrophilic surface: 88.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02517577
NCID-ZINC06018579