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CHEMDIV-ZINC03670378

 MMsINC code: MMs00916553
Type: Neutral
Formula: C25H25ClN4O3
SMILES:   Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCN(Cc2ccccc2)C)cc1
InChI:   InChI=1/C25H25ClN4O3/c1-29(17-18-7-3-2-4-8-18)16-15-27-23(31)25(33)21-9-5-6-10-22(21)28-24(32)30(25)20-13-11-19(26)12-14-20/h2-14,33H,15-17H2,1H3,(H,27,31)(H,28,32)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.953 g/mol  logS: -5.69453  SlogP: 4.3633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790607  Sterimol/B1: 3.77539  Sterimol/B2: 4.45536  Sterimol/B3: 6.94094
  Sterimol/B4: 8.55577  Sterimol/L: 17.2647 
 
 Surface and Volume Properties
  Accessible surface: 736.57  Positive charged surface: 409.578  Negative charged surface: 326.992  Volume: 435.625
  Hydrophobic surface: 621.387  Hydrophilic surface: 115.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00916554
CHEMDIV-ZINC03670378