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IBS-ZINC06760737

 MMsINC code: MMs01971360
Type: Ionized
Formula: C23H32N5O+
SMILES:   O1CC[NH+](CC1)CCCNc1ncnc2n(CCc3ccccc3)c(C)c(c12)C
InChI:   InChI=1/C23H31N5O/c1-18-19(2)28(12-9-20-7-4-3-5-8-20)23-21(18)22(25-17-26-23)24-10-6-11-27-13-15-29-16-14-27/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -4.48641  SlogP: 2.27431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182767  Sterimol/B1: 2.60773  Sterimol/B2: 3.14345  Sterimol/B3: 3.45999
  Sterimol/B4: 7.69035  Sterimol/L: 23.1164 
 
 Surface and Volume Properties
  Accessible surface: 735.539  Positive charged surface: 556.438  Negative charged surface: 173.699  Volume: 412.75
  Hydrophobic surface: 631.066  Hydrophilic surface: 104.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs01971359
IBS-ZINC06760737