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ASINEX-ZINC00715384

 MMsINC code: MMs00152630
Type: Ionized
Formula: C37H47N4O+3
SMILES:   OC(CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C[NH+]1CC[NH+](CC1)C(c
1ccccc1)c1ccccc1
InChI:   InChI=1/C37H44N4O/c42-35(29-38-21-25-40(26-22-38)36(31-13-5-1-6-14-31)32-15-7-2-8-16-32)30-39-23-27-41(28-24-39)37(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-20,35-37,42H,21-30H2/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 563.81 g/mol  logS: -6.27567  SlogP: 1.1014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921863  Sterimol/B1: 2.46746  Sterimol/B2: 4.57752  Sterimol/B3: 6.0876
  Sterimol/B4: 9.44852  Sterimol/L: 21.6881 
 
 Surface and Volume Properties
  Accessible surface: 962.912  Positive charged surface: 675.19  Negative charged surface: 287.722  Volume: 606.75
  Hydrophobic surface: 906  Hydrophilic surface: 56.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs00152629
ASINEX-ZINC00715384