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IFLAB-ZINC04315201

 MMsINC code: MMs02039258
Type: Ionized
Formula: C20H24N3+
SMILES:   [NH+]1(CCC(CC1)c1[nH]c2c(n1)cccc2)C(C)c1ccccc1
InChI:   InChI=1/C20H23N3/c1-15(16-7-3-2-4-8-16)23-13-11-17(12-14-23)20-21-18-9-5-6-10-19(18)22-20/h2-10,15,17H,11-14H2,1H3,(H,21,22)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.433 g/mol  logS: -4.06698  SlogP: 3.1819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817348  Sterimol/B1: 2.48106  Sterimol/B2: 2.55696  Sterimol/B3: 4.71702
  Sterimol/B4: 6.8093  Sterimol/L: 17.4399 
 
 Surface and Volume Properties
  Accessible surface: 589.077  Positive charged surface: 385.634  Negative charged surface: 203.443  Volume: 326.125
  Hydrophobic surface: 520.445  Hydrophilic surface: 68.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02039256
IFLAB-ZINC04315201