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IBS-ZINC04939772

 MMsINC code: MMs01908572
Type: Neutral
Formula: C21H29N2+
SMILES:   [NH+]1(C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)C
InChI:   InChI=1/C21H28N2/c1-22-12-13-23-19-11-10-16(15-6-3-2-4-7-15)14-18(19)17-8-5-9-20(22)21(17)23/h10-11,14-15,20H,2-9,12-13H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.477 g/mol  logS: -5.253  SlogP: 3.95657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500897  Sterimol/B1: 3.46974  Sterimol/B2: 3.88183  Sterimol/B3: 3.91073
  Sterimol/B4: 5.9316  Sterimol/L: 17.1522 
 
 Surface and Volume Properties
  Accessible surface: 581.567  Positive charged surface: 478.926  Negative charged surface: 96.8247  Volume: 334.875
  Hydrophobic surface: 540.774  Hydrophilic surface: 40.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01908573
IBS-ZINC04939772