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CHEMBRIDGE-ZINC02464035

 MMsINC code: MMs00709538
Type: Neutral
Formula: C25H33N2+
SMILES:   [NH+]1(CC2(CC(CC1C2)(C)C)C)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C25H32N2/c1-5-27-22-9-7-6-8-20(22)21-12-18(10-11-23(21)27)15-26-17-25(4)14-19(26)13-24(2,3)16-25/h6-12,19H,5,13-17H2,1-4H3/p+1/t19-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.553 g/mol  logS: -6.00304  SlogP: 5.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112223  Sterimol/B1: 2.2205  Sterimol/B2: 4.09555  Sterimol/B3: 4.74154
  Sterimol/B4: 8.2719  Sterimol/L: 16.2788 
 
 Surface and Volume Properties
  Accessible surface: 643.156  Positive charged surface: 440.496  Negative charged surface: 192.009  Volume: 395.75
  Hydrophobic surface: 566.186  Hydrophilic surface: 76.97
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00709539
CHEMBRIDGE-ZINC02464035