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CHEMDIV-ZINC04961918

 MMsINC code: MMs00974780
Type: Neutral
Formula: C24H28N4O3
SMILES:   O1CCN(CC1)c1cc(NCCN(CC)CC)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C24H28N4O3/c1-3-27(4-2)10-9-25-18-15-19(28-11-13-30-14-12-28)22-21-20(18)23(29)16-7-5-6-8-17(16)24(21)31-26-22/h5-8,15,25H,3-4,9-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=224.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -5.26806  SlogP: 3.6295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770139  Sterimol/B1: 2.45896  Sterimol/B2: 5.00662  Sterimol/B3: 6.04772
  Sterimol/B4: 7.63453  Sterimol/L: 17.3043 
 
 Surface and Volume Properties
  Accessible surface: 705.459  Positive charged surface: 505.055  Negative charged surface: 194.593  Volume: 406.5
  Hydrophobic surface: 563.96  Hydrophilic surface: 141.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00974781
CHEMDIV-ZINC04961918