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PEAKDALE-ZINC01742820

 MMsINC code: MMs02615445
Type: Ionized
Formula: C23H29N4O2+
SMILES:   O=C(NCC=C)C1[NH+](Cc2c(-n3c1ccc3)cccc2)C1CCN(CC1)C(=O)C
InChI:   InChI=1/C23H28N4O2/c1-3-12-24-23(29)22-21-9-6-13-26(21)20-8-5-4-7-18(20)16-27(22)19-10-14-25(15-11-19)17(2)28/h3-9,13,19,22H,1,10-12,14-16H2,2H3,(H,24,29)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -2.96347  SlogP: 1.5919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209351  Sterimol/B1: 3.77522  Sterimol/B2: 4.76012  Sterimol/B3: 5.27234
  Sterimol/B4: 9.14264  Sterimol/L: 15.5055 
 
 Surface and Volume Properties
  Accessible surface: 661.023  Positive charged surface: 433.648  Negative charged surface: 227.376  Volume: 400
  Hydrophobic surface: 515.316  Hydrophilic surface: 145.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02615444
PEAKDALE-ZINC01742820