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IFLAB-ZINC04330560

 MMsINC code: MMs02042422
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(Nc1ccc(cc1)CC)C(=O)NCC(N1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O2/c1-4-18-7-11-20(12-8-18)26-24(30)23(29)25-17-22(28-15-5-6-16-28)19-9-13-21(14-10-19)27(2)3/h7-14,22H,4-6,15-17H2,1-3H3,(H,25,29)(H,26,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -4.89426  SlogP: 3.30227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635364  Sterimol/B1: 2.65877  Sterimol/B2: 5.14145  Sterimol/B3: 6.40562
  Sterimol/B4: 7.25149  Sterimol/L: 19.3661 
 
 Surface and Volume Properties
  Accessible surface: 755.143  Positive charged surface: 559.822  Negative charged surface: 195.321  Volume: 420.25
  Hydrophobic surface: 645.007  Hydrophilic surface: 110.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02042423
IFLAB-ZINC04330560