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IBS-ZINC05322396

 MMsINC code: MMs01938626
Type: Neutral
Formula: C23H29N5O
SMILES:   O1CCN(CC1)CCCNC=1n2ncc(c2N=C(C)C=1CC=C)-c1ccccc1
InChI:   InChI=1/C23H29N5O/c1-3-8-20-18(2)26-23-21(19-9-5-4-6-10-19)17-25-28(23)22(20)24-11-7-12-27-13-15-29-16-14-27/h3-6,9-10,17,24H,1,7-8,11-16H2,2H3

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Potential Energy
Epot(MMFF94)=138.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -4.86446  SlogP: 3.7127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445253  Sterimol/B1: 3.00928  Sterimol/B2: 4.06424  Sterimol/B3: 4.16388
  Sterimol/B4: 9.00314  Sterimol/L: 19.2175 
 
 Surface and Volume Properties
  Accessible surface: 716.001  Positive charged surface: 531.069  Negative charged surface: 184.931  Volume: 400.75
  Hydrophobic surface: 638.98  Hydrophilic surface: 77.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01938627
IBS-ZINC05322396