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IBS-ZINC02027024

 MMsINC code: MMs01780863
Type: Ionized
Formula: C21H24N3+
SMILES:   [NH+]1(CCN(CC1)C)CC#CCn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C21H23N3/c1-22-14-16-23(17-15-22)12-6-7-13-24-20-10-4-2-8-18(20)19-9-3-5-11-21(19)24/h2-5,8-11H,12-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.444 g/mol  logS: -4.26394  SlogP: 1.89461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1651  Sterimol/B1: 3.17355  Sterimol/B2: 4.5067  Sterimol/B3: 5.83114
  Sterimol/B4: 6.36145  Sterimol/L: 14.8219 
 
 Surface and Volume Properties
  Accessible surface: 601.166  Positive charged surface: 428.247  Negative charged surface: 163.495  Volume: 343.375
  Hydrophobic surface: 535.863  Hydrophilic surface: 65.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01780861
IBS-ZINC02027024