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VITASM-ZINC04678868

 MMsINC code: MMs03955601
Type: Neutral
Formula: C21H26N4O4
SMILES:   O1c2cc(ccc2OC1)-c1n(C)c(nc1)NC(=O)CCC(=O)N1CCC(CC1)C
InChI:   InChI=1/C21H26N4O4/c1-14-7-9-25(10-8-14)20(27)6-5-19(26)23-21-22-12-16(24(21)2)15-3-4-17-18(11-15)29-13-28-17/h3-4,11-12,14H,5-10,13H2,1-2H3,(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -4.13701  SlogP: 3.1522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162329  Sterimol/B1: 2.48829  Sterimol/B2: 2.67636  Sterimol/B3: 4.43956
  Sterimol/B4: 5.77351  Sterimol/L: 23.3809 
 
 Surface and Volume Properties
  Accessible surface: 689.517  Positive charged surface: 524.557  Negative charged surface: 164.96  Volume: 378.125
  Hydrophobic surface: 514.496  Hydrophilic surface: 175.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.