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IBS-ZINC02332632

 MMsINC code: MMs01834911
Type: Ionized
Formula: C27H32N5O+
SMILES:   O=C1N=C(NC2(CCCCC2)C1C#N)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31N5O/c28-20-23-25(33)29-26(30-27(23)14-8-3-9-15-27)32-18-16-31(17-19-32)24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,23-24H,3,8-9,14-19H2,(H,29,30,33)/p+1/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.587 g/mol  logS: -5.29239  SlogP: 2.40048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102323  Sterimol/B1: 2.47331  Sterimol/B2: 4.43743  Sterimol/B3: 5.55098
  Sterimol/B4: 9.47937  Sterimol/L: 17.1074 
 
 Surface and Volume Properties
  Accessible surface: 744.445  Positive charged surface: 487.073  Negative charged surface: 257.372  Volume: 452
  Hydrophobic surface: 610.206  Hydrophilic surface: 134.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs01834910
IBS-ZINC02332632