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PUBCHEM-ZINC03870740

 MMsINC code: MMs03079842
Type: Ionized
Formula: C30H41N4O+
SMILES:   o1c(ccc1-c1ccc(cc1)C([NH3+])NC1CCCCC1)-c1ccc(cc1)C(NC1CCCCC1
)N
InChI:   InChI=1/C30H40N4O/c31-29(33-25-7-3-1-4-8-25)23-15-11-21(12-16-23)27-19-20-28(35-27)22-13-17-24(18-14-22)30(32)34-26-9-5-2-6-10-26/h11-20,25-26,29-30,33-34H,1-10,31-32H2/p+1/t29-,30+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.27139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.685 g/mol  logS: -7.31696  SlogP: 5.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355085  Sterimol/B1: 3.8853  Sterimol/B2: 4.67222  Sterimol/B3: 5.03522
  Sterimol/B4: 6.77989  Sterimol/L: 24.9727 
 
 Surface and Volume Properties
  Accessible surface: 870.218  Positive charged surface: 642.124  Negative charged surface: 228.094  Volume: 503.125
  Hydrophobic surface: 745.242  Hydrophilic surface: 124.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03079841
PUBCHEM-ZINC03870740