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CHEMDIV-ZINC06876708

MMsINC code: MMs01051778

Type: Neutral
Formula: C23H25ClN4O
SMILES:   Clc1cc(N2CCN(CC2)C(=O)c2[nH]nc(c2)-c2cc(C)c(cc2)C)c(cc1)C
InChI:   InChI=1/C23H25ClN4O/c1-15-4-6-18(12-17(15)3)20-14-21(26-25-20)23(29)28-10-8-27(9-11-28)22-13-19(24)7-5-16(22)2/h4-7,12-14H,8-11H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=166.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.933 g/mol  logS: -6.12235  SlogP: 4.61776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674278  Sterimol/B1: 3.9459  Sterimol/B2: 4.83684  Sterimol/B3: 4.85926
  Sterimol/B4: 5.61485  Sterimol/L: 19.9562 
 
 Surface and Volume Properties
  Accessible surface: 702.689  Positive charged surface: 402.331  Negative charged surface: 300.358  Volume: 393
  Hydrophobic surface: 605.611  Hydrophilic surface: 97.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.