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PUBCHEM-ZINC04818328

 MMsINC code: MMs03174678
Type: Neutral
Formula: C20H25N5O3
SMILES:   O1CCCC1CNc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1cc(ccc1)C
InChI:   InChI=1/C20H25N5O3/c1-13-6-4-7-14(10-13)12-25-16-17(23(2)20(27)24(3)18(16)26)22-19(25)21-11-15-8-5-9-28-15/h4,6-7,10,15H,5,8-9,11-12H2,1-3H3,(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9466 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: 0.0869504  Sterimol/B1: 2.76417  Sterimol/B2: 3.18413  Sterimol/B3: 4.54378
  Sterimol/B4: 10.4455  Sterimol/L: 15.9753 
 
 Surface and Volume Properties
  Accessible surface: 657.729  Positive charged surface: 500.481  Negative charged surface: 157.247  Volume: 367.625
  Hydrophobic surface: 549.673  Hydrophilic surface: 108.056
 
 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.