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CHEMDIV-ZINC06798559

 MMsINC code: MMs01026905
Type: Neutral
Formula: C21H25N5O3
SMILES:   O(C)c1ccc(cc1)-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C21H25N5O3/c1-14-5-3-4-6-17(14)23-20(27)12-25-21(28)19-11-18(24-26(19)13-22-25)15-7-9-16(29-2)10-8-15/h7-11,13-14,17H,3-6,12H2,1-2H3,(H,23,27)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -4.83815  SlogP: 2.5008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302343  Sterimol/B1: 3.042  Sterimol/B2: 3.46098  Sterimol/B3: 4.20549
  Sterimol/B4: 6.74927  Sterimol/L: 21.9097 
 
 Surface and Volume Properties
  Accessible surface: 691.462  Positive charged surface: 482.403  Negative charged surface: 209.059  Volume: 378.5
  Hydrophobic surface: 516.029  Hydrophilic surface: 175.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.