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IBS-ZINC02090692

 MMsINC code: MMs01782161
Type: Neutral
Formula: C25H46N+
SMILES:   [NH2+]1C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H45N/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-25(5,15-16-26-23)22(19)13-14-24(20,21)4/h17-23,26H,6-16H2,1-5H3/p+1/t18-,19-,20-,21+,22+,23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.65 g/mol  logS: -9.27061  SlogP: 5.6433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167134  Sterimol/B1: 3.5417  Sterimol/B2: 4.25786  Sterimol/B3: 4.97018
  Sterimol/B4: 7.36451  Sterimol/L: 16.6411 
 
 Surface and Volume Properties
  Accessible surface: 653.715  Positive charged surface: 537.186  Negative charged surface: 116.529  Volume: 420.75
  Hydrophobic surface: 534.396  Hydrophilic surface: 119.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01782162
IBS-ZINC02090692