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ENAMINE-ZINC04829748

 MMsINC code: MMs01554713
Type: Tautomer
Formula: C21H25N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)N(C1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C21H25N5O3/c1-23-19-18(20(28)24(2)21(23)29)25(14-22-19)13-17(27)26(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -4.04991  SlogP: 3.1572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155638  Sterimol/B1: 3.60023  Sterimol/B2: 5.18283  Sterimol/B3: 6.07385
  Sterimol/B4: 6.2782  Sterimol/L: 15.7049 
 
 Surface and Volume Properties
  Accessible surface: 641.34  Positive charged surface: 469.518  Negative charged surface: 171.822  Volume: 370.875
  Hydrophobic surface: 545.487  Hydrophilic surface: 95.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01554712
ENAMINE-ZINC04829748