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NCID-ZINC01727399

 MMsINC code: MMs02350974
Type: Neutral
Formula: C24H29ClN6O2
SMILES:   Clc1cc(N2C(N=C(N=C2N)N)(C)C)ccc1OCc1cc(ccc1)C(=O)N1CCCCC1
InChI:   InChI=1/C24H29ClN6O2/c1-24(2)29-22(26)28-23(27)31(24)18-9-10-20(19(25)14-18)33-15-16-7-6-8-17(13-16)21(32)30-11-4-3-5-12-30/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H4,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.989 g/mol  logS: -6.15833  SlogP: 3.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586959  Sterimol/B1: 2.67655  Sterimol/B2: 3.3136  Sterimol/B3: 5.61448
  Sterimol/B4: 7.58015  Sterimol/L: 20.5685 
 
 Surface and Volume Properties
  Accessible surface: 769.926  Positive charged surface: 501.498  Negative charged surface: 268.427  Volume: 440.5
  Hydrophobic surface: 545.035  Hydrophilic surface: 224.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.