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NCID-ZINC01572482

 MMsINC code: MMs02232199
Type: Neutral
Formula: C24H29N2+
SMILES:   [NH+]12C(CCCC1)C(CCC2)CN1c2c(C=Cc3c1cccc3)cccc2
InChI:   InChI=1/C24H28N2/c1-3-12-23-19(8-1)14-15-20-9-2-4-13-24(20)26(23)18-21-10-7-17-25-16-6-5-11-22(21)25/h1-4,8-9,12-15,21-22H,5-7,10-11,16-18H2/p+1/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.51 g/mol  logS: -4.99429  SlogP: 4.1559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255221  Sterimol/B1: 2.5548  Sterimol/B2: 4.1313  Sterimol/B3: 4.99218
  Sterimol/B4: 9.28102  Sterimol/L: 14.5968 
 
 Surface and Volume Properties
  Accessible surface: 598.671  Positive charged surface: 430.089  Negative charged surface: 168.583  Volume: 373.25
  Hydrophobic surface: 578.921  Hydrophilic surface: 19.75
 
 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


MMs02232200
NCID-ZINC01572482