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PUBCHEM-ZINC03591925

MMsINC code: MMs03018096

Type: Neutral
Formula: C27H35ClN4O3
SMILES:   Clc1cc2cc(n(c2cc1)CC(O)CNc1ccccc1C(=O)NC(C)(C)C)C(=O)NC(C)(C
)C
InChI:   InChI=1/C27H35ClN4O3/c1-26(2,3)30-24(34)20-9-7-8-10-21(20)29-15-19(33)16-32-22-12-11-18(28)13-17(22)14-23(32)25(35)31-27(4,5)6/h7-14,19,29,33H,15-16H2,1-6H3,(H,30,34)(H,31,35)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.055 g/mol  logS: -6.09978  SlogP: 5.0907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215988  Sterimol/B1: 2.89422  Sterimol/B2: 4.4522  Sterimol/B3: 9.13097
  Sterimol/B4: 10.1146  Sterimol/L: 17.3058 
 
 Surface and Volume Properties
  Accessible surface: 820.524  Positive charged surface: 488.547  Negative charged surface: 326.662  Volume: 488.125
  Hydrophobic surface: 661.36  Hydrophilic surface: 159.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.