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PUBCHEM-ZINC03875056

 MMsINC code: MMs03082769
Type: Ionized
Formula: C29H39N5O2+2
SMILES:   O=C(Nc1cc2nc3cc(NC(=O)CC[NH+]4CCCCC4)ccc3cc2cc1)CC[NH+]1CCCC
C1
InChI:   InChI=1/C29H37N5O2/c35-28(11-17-33-13-3-1-4-14-33)30-24-9-7-22-19-23-8-10-25(21-27(23)32-26(22)20-24)31-29(36)12-18-34-15-5-2-6-16-34/h7-10,19-21H,1-6,11-18H2,(H,30,35)(H,31,36)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.664 g/mol  logS: -5.24342  SlogP: 2.1828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100782  Sterimol/B1: 2.61343  Sterimol/B2: 3.2749  Sterimol/B3: 3.33956
  Sterimol/B4: 8.48886  Sterimol/L: 28.2386 
 
 Surface and Volume Properties
  Accessible surface: 873.222  Positive charged surface: 652.356  Negative charged surface: 210.509  Volume: 500
  Hydrophobic surface: 718.619  Hydrophilic surface: 154.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs03082768
PUBCHEM-ZINC03875056