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IBS-ZINC05306777

 MMsINC code: MMs01937741
Type: Ionized
Formula: C26H30N5O+
SMILES:   O1CC[NH+](CC1)CCCNC=1n2nc(C)c(c2N=C(C=1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H29N5O/c1-20-25(22-11-6-3-7-12-22)26-28-23(21-9-4-2-5-10-21)19-24(31(26)29-20)27-13-8-14-30-15-17-32-18-16-30/h2-7,9-12,19,27H,8,13-18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.56 g/mol  logS: -5.89936  SlogP: 2.68612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316759  Sterimol/B1: 1.969  Sterimol/B2: 3.06813  Sterimol/B3: 3.43357
  Sterimol/B4: 12.3529  Sterimol/L: 20.635 
 
 Surface and Volume Properties
  Accessible surface: 787.211  Positive charged surface: 549.92  Negative charged surface: 237.29  Volume: 440
  Hydrophobic surface: 715.879  Hydrophilic surface: 71.332
 
 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:


MMs01937740
IBS-ZINC05306777