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PUBCHEM-ZINC03870742

 MMsINC code: MMs03079844
Type: Ionized
Formula: C30H42N4O+2
SMILES:   o1c(ccc1-c1ccc(cc1)C([NH3+])NC1CCCCC1)-c1ccc(cc1)C([NH3+])NC
1CCCCC1
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+2/t29-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.1531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.693 g/mol  logS: -7.29257  SlogP: 5.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368045  Sterimol/B1: 4.1742  Sterimol/B2: 5.04328  Sterimol/B3: 5.74395
  Sterimol/B4: 5.97592  Sterimol/L: 25.9072 
 
 Surface and Volume Properties
  Accessible surface: 868.109  Positive charged surface: 654.649  Negative charged surface: 213.46  Volume: 505.875
  Hydrophobic surface: 736.175  Hydrophilic surface: 131.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03079843
PUBCHEM-ZINC03870742