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NCID-ZINC05390482

 MMsINC code: MMs02458420
Type: Neutral
Formula: C23H29N2+
SMILES:   [NH+]12C(CCCC1)C(CCC2)CN1c2c(Cc3c1cccc3)cccc2
InChI:   InChI=1/C23H28N2/c1-3-12-22-18(8-1)16-19-9-2-4-13-23(19)25(22)17-20-10-7-15-24-14-6-5-11-21(20)24/h1-4,8-9,12-13,20-21H,5-7,10-11,14-17H2/p+1/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.499 g/mol  logS: -4.54994  SlogP: 3.57627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139555  Sterimol/B1: 2.41768  Sterimol/B2: 2.71173  Sterimol/B3: 5.04335
  Sterimol/B4: 9.77678  Sterimol/L: 14.0371 
 
 Surface and Volume Properties
  Accessible surface: 578.796  Positive charged surface: 422.627  Negative charged surface: 156.169  Volume: 361.375
  Hydrophobic surface: 557.768  Hydrophilic surface: 21.028
 
 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


MMs02458421
NCID-ZINC05390482