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ASINEX-ZINC00801698

 MMsINC code: MMs00170529
Type: Neutral
Formula: C20H27N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)NCCc1ccccc1)C
InChI:   InChI=1/C20H27N5O4/c1-13(2)29-12-15(26)11-25-16-17(24(3)20(28)23-18(16)27)22-19(25)21-10-9-14-7-5-4-6-8-14/h4-8,13,15,26H,9-12H2,1-3H3,(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)=18.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -3.61641  SlogP: 1.88957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605666  Sterimol/B1: 3.611  Sterimol/B2: 3.90086  Sterimol/B3: 4.04329
  Sterimol/B4: 9.75367  Sterimol/L: 18.6491 
 
 Surface and Volume Properties
  Accessible surface: 717.162  Positive charged surface: 495.578  Negative charged surface: 221.584  Volume: 384.625
  Hydrophobic surface: 493.906  Hydrophilic surface: 223.256
 
 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.