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PUBCHEM-ZINC04818459

 MMsINC code: MMs03174714
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C1NC(=NN=C1Cc1ccc(cc1)C(C)C)NCCc1c2cc(ccc2[nH]c1)C
InChI:   InChI=1/C24H27N5O/c1-15(2)18-7-5-17(6-8-18)13-22-23(30)27-24(29-28-22)25-11-10-19-14-26-21-9-4-16(3)12-20(19)21/h4-9,12,14-15,26H,10-11,13H2,1-3H3,(H2,25,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -6.70021  SlogP: 3.81626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104006  Sterimol/B1: 2.06722  Sterimol/B2: 3.66129  Sterimol/B3: 7.65382
  Sterimol/B4: 9.05925  Sterimol/L: 17.3545 
 
 Surface and Volume Properties
  Accessible surface: 738.443  Positive charged surface: 483.353  Negative charged surface: 250.592  Volume: 402.25
  Hydrophobic surface: 524.07  Hydrophilic surface: 214.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.