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IFLAB-ZINC04330461

 MMsINC code: MMs02042356
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(NC(C)c1ccccc1)C(=O)NCC(N(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H30N4O2/c1-16(17-9-7-6-8-10-17)24-22(28)21(27)23-15-20(26(4)5)18-11-13-19(14-12-18)25(2)3/h6-14,16,20H,15H2,1-5H3,(H,23,27)(H,24,28)/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.62399  SlogP: 2.5399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513168  Sterimol/B1: 2.24372  Sterimol/B2: 3.86907  Sterimol/B3: 6.30844
  Sterimol/B4: 6.3204  Sterimol/L: 21.0926 
 
 Surface and Volume Properties
  Accessible surface: 716.576  Positive charged surface: 516.458  Negative charged surface: 200.119  Volume: 394.875
  Hydrophobic surface: 609.089  Hydrophilic surface: 107.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02042357
IFLAB-ZINC04330461