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PUBCHEM-ZINC04818322

 MMsINC code: MMs03174675
Type: Neutral
Formula: C20H25N5O3
SMILES:   O1CCCC1CNc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccc(cc1)C
InChI:   InChI=1/C20H25N5O3/c1-13-6-8-14(9-7-13)12-25-16-17(23(2)20(27)24(3)18(16)26)22-19(25)21-11-15-5-4-10-28-15/h6-9,15H,4-5,10-12H2,1-3H3,(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.452 g/mol  logS: -4.02337  SlogP: 2.73892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967792  Sterimol/B1: 2.37502  Sterimol/B2: 2.58931  Sterimol/B3: 5.49859
  Sterimol/B4: 11.8416  Sterimol/L: 16.3331 
 
 Surface and Volume Properties
  Accessible surface: 662.206  Positive charged surface: 511.036  Negative charged surface: 151.17  Volume: 367.125
  Hydrophobic surface: 556.898  Hydrophilic surface: 105.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.