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CHEMDIV-ZINC04787805

 MMsINC code: MMs00954446
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCCN(CC)c1ccccc1)C
InChI:   InChI=1/C25H28N4O2/c1-4-29(18-11-6-5-7-12-18)16-10-15-26-24(30)20-17-27(2)25(31)23-22(20)19-13-8-9-14-21(19)28(23)3/h5-9,11-14,17H,4,10,15-16H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -4.58971  SlogP: 3.9968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695161  Sterimol/B1: 2.50524  Sterimol/B2: 4.55538  Sterimol/B3: 7.68014
  Sterimol/B4: 7.7394  Sterimol/L: 19.4447 
 
 Surface and Volume Properties
  Accessible surface: 729.1  Positive charged surface: 487.115  Negative charged surface: 236.454  Volume: 418.125
  Hydrophobic surface: 629.769  Hydrophilic surface: 99.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.