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CHEMDIV-ZINC02457782

 MMsINC code: MMs00876442
Type: Neutral
Formula: C21H25ClN4O3
SMILES:   Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCN(CC)CC)cc1
InChI:   InChI=1/C21H25ClN4O3/c1-3-25(4-2)14-13-23-19(27)21(29)17-7-5-6-8-18(17)24-20(28)26(21)16-11-9-15(22)10-12-16/h5-12,29H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.909 g/mol  logS: -4.58105  SlogP: 3.3067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174875  Sterimol/B1: 2.5494  Sterimol/B2: 5.67296  Sterimol/B3: 6.24155
  Sterimol/B4: 9.15433  Sterimol/L: 13.6559 
 
 Surface and Volume Properties
  Accessible surface: 677.027  Positive charged surface: 395.256  Negative charged surface: 281.771  Volume: 389.625
  Hydrophobic surface: 523.179  Hydrophilic surface: 153.848
 
 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


MMs00876443
CHEMDIV-ZINC02457782