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IFLAB-ZINC04330956

 MMsINC code: MMs02042586
Type: Neutral
Formula: C22H33N5O4
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)N1CCN(CC1)C(=O)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H33N5O4/c1-17(28)25-8-10-27(11-9-25)22(30)21(29)23-16-20(26-12-14-31-15-13-26)18-4-6-19(7-5-18)24(2)3/h4-7,20H,8-16H2,1-3H3,(H,23,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -1.93715  SlogP: 0.0283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551177  Sterimol/B1: 2.57808  Sterimol/B2: 4.19276  Sterimol/B3: 4.24651
  Sterimol/B4: 8.95187  Sterimol/L: 20.5193 
 
 Surface and Volume Properties
  Accessible surface: 729.427  Positive charged surface: 583.812  Negative charged surface: 145.615  Volume: 419
  Hydrophobic surface: 608.972  Hydrophilic surface: 120.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02042587
IFLAB-ZINC04330956