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IFLAB-ZINC04330379

 MMsINC code: MMs02042300
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(Nc1ccc(cc1)CC)C(=O)NCC(N(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H30N4O2/c1-6-16-7-11-18(12-8-16)24-22(28)21(27)23-15-20(26(4)5)17-9-13-19(14-10-17)25(2)3/h7-14,20H,6,15H2,1-5H3,(H,23,27)(H,24,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -4.34188  SlogP: 2.76807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056097  Sterimol/B1: 2.21056  Sterimol/B2: 5.05135  Sterimol/B3: 5.87384
  Sterimol/B4: 7.29073  Sterimol/L: 18.0981 
 
 Surface and Volume Properties
  Accessible surface: 715.088  Positive charged surface: 541.494  Negative charged surface: 173.593  Volume: 395
  Hydrophobic surface: 605.986  Hydrophilic surface: 109.102
 
 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


MMs02042301
IFLAB-ZINC04330379