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ASINEX-ZINC00633305

 MMsINC code: MMs00143801
Type: Neutral
Formula: C20H27N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)NCc1ccc(cc1)C)C
InChI:   InChI=1/C20H27N5O4/c1-12(2)29-11-15(26)10-25-16-17(24(4)20(28)23-18(16)27)22-19(25)21-9-14-7-5-13(3)6-8-14/h5-8,12,15,26H,9-11H2,1-4H3,(H,21,22)(H,23,27,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -4.02886  SlogP: 2.42192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793605  Sterimol/B1: 3.32244  Sterimol/B2: 3.80063  Sterimol/B3: 7.25892
  Sterimol/B4: 8.43202  Sterimol/L: 16.5528 
 
 Surface and Volume Properties
  Accessible surface: 719.744  Positive charged surface: 504.962  Negative charged surface: 214.781  Volume: 386
  Hydrophobic surface: 503.044  Hydrophilic surface: 216.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.