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CHEMBRIDGE-ZINC01051427

 MMsINC code: MMs00653163
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(CC)c1ccc(NC(=O)CC2N(CCNC2=O)C(=O)c2ccccc2)cc1
InChI:   InChI=1/C21H23N3O4/c1-2-28-17-10-8-16(9-11-17)23-19(25)14-18-20(26)22-12-13-24(18)21(27)15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,22,26)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.00237  SlogP: 2.0547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617649  Sterimol/B1: 3.52269  Sterimol/B2: 3.99965  Sterimol/B3: 5.96786
  Sterimol/B4: 6.49565  Sterimol/L: 17.0952 
 
 Surface and Volume Properties
  Accessible surface: 652.246  Positive charged surface: 421.115  Negative charged surface: 231.131  Volume: 361.125
  Hydrophobic surface: 499.571  Hydrophilic surface: 152.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.