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NCID-ZINC05614925

 MMsINC code: MMs02480552
Type: Neutral
Formula: C25H28ClN5O3
SMILES:   Clc1cc2nccc(Nc3cc(C(=O)N4CCN(CC4)C(=O)N(CC)CC)c(O)cc3)c2cc1
InChI:   InChI=1/C25H28ClN5O3/c1-3-29(4-2)25(34)31-13-11-30(12-14-31)24(33)20-16-18(6-8-23(20)32)28-21-9-10-27-22-15-17(26)5-7-19(21)22/h5-10,15-16,32H,3-4,11-14H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.984 g/mol  logS: -4.61129  SlogP: 4.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153629  Sterimol/B1: 4.06886  Sterimol/B2: 4.52517  Sterimol/B3: 5.04883
  Sterimol/B4: 9.48701  Sterimol/L: 17.3802 
 
 Surface and Volume Properties
  Accessible surface: 754.227  Positive charged surface: 468.742  Negative charged surface: 280.086  Volume: 446.75
  Hydrophobic surface: 583.396  Hydrophilic surface: 170.831
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.