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IFLAB-ZINC04330971

 MMsINC code: MMs02042596
Type: Neutral
Formula: C24H32N4O3
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)Nc1ccccc1CC)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O3/c1-4-18-7-5-6-8-21(18)26-24(30)23(29)25-17-22(28-13-15-31-16-14-28)19-9-11-20(12-10-19)27(2)3/h5-12,22H,4,13-17H2,1-3H3,(H,25,29)(H,26,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -4.31991  SlogP: 2.53867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558892  Sterimol/B1: 2.55524  Sterimol/B2: 2.98495  Sterimol/B3: 5.5613
  Sterimol/B4: 8.75501  Sterimol/L: 20.7108 
 
 Surface and Volume Properties
  Accessible surface: 740.761  Positive charged surface: 543.36  Negative charged surface: 197.401  Volume: 423.75
  Hydrophobic surface: 630.583  Hydrophilic surface: 110.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02042597
IFLAB-ZINC04330971