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IBS-ZINC05205077

 MMsINC code: MMs01929488
Type: Neutral
Formula: C26H30N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C=1)CCC)-c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H29N5/c1-2-9-23-18-25(30-16-14-29(15-17-30)20-21-10-5-3-6-11-21)31-26(28-23)24(19-27-31)22-12-7-4-8-13-22/h3-8,10-13,18-19H,2,9,14-17,20H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.561 g/mol  logS: -6.09686  SlogP: 3.9018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483593  Sterimol/B1: 2.36597  Sterimol/B2: 2.8665  Sterimol/B3: 4.34225
  Sterimol/B4: 11.1393  Sterimol/L: 18.38 
 
 Surface and Volume Properties
  Accessible surface: 742.915  Positive charged surface: 525.325  Negative charged surface: 217.59  Volume: 434.125
  Hydrophobic surface: 684.864  Hydrophilic surface: 58.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01929489
IBS-ZINC05205077