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CHEMBLOCK-ZINC04188339

 MMsINC code: MMs00546115
Type: Neutral
Formula: C21H23N2+
SMILES:   [NH2+]1Cc2c(-n3c(ccc3)C1CC(C)c1ccccc1)cccc2
InChI:   InChI=1/C21H22N2/c1-16(17-8-3-2-4-9-17)14-19-21-12-7-13-23(21)20-11-6-5-10-18(20)15-22-19/h2-13,16,19,22H,14-15H2,1H3/p+1/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.429 g/mol  logS: -4.08376  SlogP: 4.1511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10872  Sterimol/B1: 2.27434  Sterimol/B2: 3.06931  Sterimol/B3: 5.56431
  Sterimol/B4: 7.49739  Sterimol/L: 16.3522 
 
 Surface and Volume Properties
  Accessible surface: 575.95  Positive charged surface: 348.566  Negative charged surface: 227.384  Volume: 327.25
  Hydrophobic surface: 508.282  Hydrophilic surface: 67.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00546116
CHEMBLOCK-ZINC04188339