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IBS-ZINC05454433

 MMsINC code: MMs01949672
Type: Neutral
Formula: C29H29N2+
SMILES:   [nH+]1c2c(n(Cc3ccc(cc3)C(C)(C)C)c1Cc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C29H28N2/c1-29(2,3)24-17-15-21(16-18-24)20-31-27-14-7-6-13-26(27)30-28(31)19-23-11-8-10-22-9-4-5-12-25(22)23/h4-18H,19-20H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.565 g/mol  logS: -8.97431  SlogP: 6.81157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988075  Sterimol/B1: 2.85047  Sterimol/B2: 3.91411  Sterimol/B3: 4.53024
  Sterimol/B4: 9.21876  Sterimol/L: 19.1371 
 
 Surface and Volume Properties
  Accessible surface: 720.94  Positive charged surface: 444.53  Negative charged surface: 269.485  Volume: 437
  Hydrophobic surface: 646.405  Hydrophilic surface: 74.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01949673
IBS-ZINC05454433