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NCID-ZINC01678480

 MMsINC code: MMs02313235
Type: Neutral
Formula: C23H25N3O4
SMILES:   OC(=O)CNC(=O)CNC(=O)CN(Cc1c2c(cccc2)c(c2c1cccc2)C)C
InChI:   InChI=1/C23H25N3O4/c1-15-16-7-3-5-9-18(16)20(19-10-6-4-8-17(15)19)13-26(2)14-22(28)24-11-21(27)25-12-23(29)30/h3-10H,11-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -5.82699  SlogP: 2.31662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425418  Sterimol/B1: 2.57587  Sterimol/B2: 4.94239  Sterimol/B3: 5.70643
  Sterimol/B4: 6.60943  Sterimol/L: 21.3327 
 
 Surface and Volume Properties
  Accessible surface: 689.789  Positive charged surface: 433.791  Negative charged surface: 238.647  Volume: 387.75
  Hydrophobic surface: 479.404  Hydrophilic surface: 210.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.