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CHEMDIV-ZINC06771837

 MMsINC code: MMs01019408
Type: Neutral
Formula: C21H23N3O4
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)N1CC(CCC1)C(OCC)=O)cccc2
InChI:   InChI=1/C21H23N3O4/c1-3-28-21(27)13-7-6-10-24(12-13)20(26)17-11-15-18(23(17)2)14-8-4-5-9-16(14)22-19(15)25/h4-5,8-9,11,13H,3,6-7,10,12H2,1-2H3,(H,22,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.67908  SlogP: 3.0323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032969  Sterimol/B1: 2.27018  Sterimol/B2: 2.51256  Sterimol/B3: 4.10974
  Sterimol/B4: 7.26512  Sterimol/L: 19.6553 
 
 Surface and Volume Properties
  Accessible surface: 639.735  Positive charged surface: 428.699  Negative charged surface: 211.036  Volume: 356
  Hydrophobic surface: 474.811  Hydrophilic surface: 164.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.