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IFLAB-ZINC04850970

 MMsINC code: MMs02064948
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(NC(C)c1ccccc1)C(=O)NCC(N1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H32N4O2/c1-18-9-11-21(12-10-18)22(28-15-13-27(3)14-16-28)17-25-23(29)24(30)26-19(2)20-7-5-4-6-8-20/h4-12,19,22H,13-17H2,1-3H3,(H,25,29)(H,26,30)/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -4.21723  SlogP: 2.46812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060446  Sterimol/B1: 2.19979  Sterimol/B2: 3.05162  Sterimol/B3: 4.70845
  Sterimol/B4: 10.0385  Sterimol/L: 20.1091 
 
 Surface and Volume Properties
  Accessible surface: 743.062  Positive charged surface: 512.012  Negative charged surface: 231.049  Volume: 418.875
  Hydrophobic surface: 639.509  Hydrophilic surface: 103.553
 
 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


MMs02064949
IFLAB-ZINC04850970