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IFLAB-ZINC05259437

 MMsINC code: MMs02088318
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C24H27N5O2/c1-3-31-21-10-6-19(7-11-21)24(30)25-20-8-4-18(5-9-20)22-12-13-23(27-26-22)29-16-14-28(2)15-17-29/h4-13H,3,14-17H2,1-2H3,(H,25,30)

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Potential Energy
Epot(MMFF94)=183.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.14772  SlogP: 3.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00791233  Sterimol/B1: 2.80693  Sterimol/B2: 2.95541  Sterimol/B3: 3.20287
  Sterimol/B4: 4.78255  Sterimol/L: 26.1765 
 
 Surface and Volume Properties
  Accessible surface: 750.969  Positive charged surface: 511.887  Negative charged surface: 232.84  Volume: 409
  Hydrophobic surface: 627.356  Hydrophilic surface: 123.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02088319
IFLAB-ZINC05259437