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CHEMDIV-ZINC04668466

 MMsINC code: MMs00940643
Type: Neutral
Formula: C25H31N3O
SMILES:   O=C(NC1CCCC(C)C1C)c1cc2nc(n(c2cc1)-c1ccc(cc1)CC)C
InChI:   InChI=1/C25H31N3O/c1-5-19-9-12-21(13-10-19)28-18(4)26-23-15-20(11-14-24(23)28)25(29)27-22-8-6-7-16(2)17(22)3/h9-17,22H,5-8H2,1-4H3,(H,27,29)/t16-,17+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.543 g/mol  logS: -6.83814  SlogP: 5.45079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638917  Sterimol/B1: 2.26313  Sterimol/B2: 4.04362  Sterimol/B3: 4.85449
  Sterimol/B4: 9.77427  Sterimol/L: 17.5536 
 
 Surface and Volume Properties
  Accessible surface: 697.549  Positive charged surface: 457.152  Negative charged surface: 240.397  Volume: 407.5
  Hydrophobic surface: 582.958  Hydrophilic surface: 114.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.