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IFLAB-ZINC04583254

 MMsINC code: MMs02061167
Type: Neutral
Formula: C22H29N5O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)N1CCN(CC1)c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C22H29N5O3/c1-29-18-14-17(15-19(16-18)30-2)22(28)27-12-10-26(11-13-27)21-7-6-20(23-24-21)25-8-4-3-5-9-25/h6-7,14-16H,3-5,8-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=204.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -3.43513  SlogP: 2.4465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688114  Sterimol/B1: 2.48993  Sterimol/B2: 2.65353  Sterimol/B3: 7.00841
  Sterimol/B4: 7.39256  Sterimol/L: 20.3253 
 
 Surface and Volume Properties
  Accessible surface: 706.934  Positive charged surface: 553.823  Negative charged surface: 153.111  Volume: 397.5
  Hydrophobic surface: 594.55  Hydrophilic surface: 112.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.