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IFLAB-ZINC04315068

 MMsINC code: MMs02039174
Type: Ionized
Formula: C22H27N4O+
SMILES:   O=C(Nc1ccc(cc1C)C)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-15-7-8-18(16(2)13-15)23-21(27)14-26-11-9-17(10-12-26)22-24-19-5-3-4-6-20(19)25-22/h3-8,13,17H,9-12,14H2,1-2H3,(H,23,27)(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -4.60269  SlogP: 2.58074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263071  Sterimol/B1: 2.37757  Sterimol/B2: 3.27359  Sterimol/B3: 3.85485
  Sterimol/B4: 6.88776  Sterimol/L: 21.8507 
 
 Surface and Volume Properties
  Accessible surface: 680.418  Positive charged surface: 454.826  Negative charged surface: 225.591  Volume: 374.375
  Hydrophobic surface: 593.355  Hydrophilic surface: 87.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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MMs02039173
IFLAB-ZINC04315068