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IFLAB-ZINC04330976

 MMsINC code: MMs02042598
Type: Neutral
Formula: C24H32N4O3
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NC(C)c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O3/c1-18(19-7-5-4-6-8-19)26-24(30)23(29)25-17-22(28-13-15-31-16-14-28)20-9-11-21(12-10-20)27(2)3/h4-12,18,22H,13-17H2,1-3H3,(H,25,29)(H,26,30)/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -3.91547  SlogP: 2.3105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542254  Sterimol/B1: 3.08575  Sterimol/B2: 4.31005  Sterimol/B3: 4.96591
  Sterimol/B4: 6.46702  Sterimol/L: 21.1857 
 
 Surface and Volume Properties
  Accessible surface: 744.573  Positive charged surface: 538.458  Negative charged surface: 206.115  Volume: 423.625
  Hydrophobic surface: 631.407  Hydrophilic surface: 113.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02042599
IFLAB-ZINC04330976