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IBS-ZINC02218880

 MMsINC code: MMs01806503
Type: Ionized
Formula: C23H32N5O+
SMILES:   O1CC[NH+](CC1)CCCNC=1n2nc(C)c(c2N=C(C=1)C(C)C)-c1ccccc1
InChI:   InChI=1/C23H31N5O/c1-17(2)20-16-21(24-10-7-11-27-12-14-29-15-13-27)28-23(25-20)22(18(3)26-28)19-8-5-4-6-9-19/h4-6,8-9,16-17,24H,7,10-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -4.54236  SlogP: 2.29382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373757  Sterimol/B1: 1.969  Sterimol/B2: 3.52688  Sterimol/B3: 3.75811
  Sterimol/B4: 10.2075  Sterimol/L: 20.8325 
 
 Surface and Volume Properties
  Accessible surface: 738.953  Positive charged surface: 554.034  Negative charged surface: 184.919  Volume: 416.125
  Hydrophobic surface: 635.958  Hydrophilic surface: 102.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01806502
IBS-ZINC02218880