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CHEMBRIDGE-ZINC02816431

 MMsINC code: MMs00718021
Type: Neutral
Formula: C26H27N2+
SMILES:   [NH2+](C(C)c1ccccc1)C1CCCc2c1[nH]c1c2cc(cc1)-c1ccccc1
InChI:   InChI=1/C26H26N2/c1-18(19-9-4-2-5-10-19)27-25-14-8-13-22-23-17-21(20-11-6-3-7-12-20)15-16-24(23)28-26(22)25/h2-7,9-12,15-18,25,27-28H,8,13-14H2,1H3/p+1/t18-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.516 g/mol  logS: -6.65271  SlogP: 5.72787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541062  Sterimol/B1: 2.20371  Sterimol/B2: 5.02156  Sterimol/B3: 5.09469
  Sterimol/B4: 7.10075  Sterimol/L: 18.4715 
 
 Surface and Volume Properties
  Accessible surface: 674.319  Positive charged surface: 420.379  Negative charged surface: 243.89  Volume: 393.25
  Hydrophobic surface: 635.313  Hydrophilic surface: 39.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00718022
CHEMBRIDGE-ZINC02816431