PUBCHEM-ZINC04663644

MMsINC code: MMs03149488

• Type: Neutral
• Formula: C₂₅H₃₅N
• SMILES: n1cc(ccc1-c1ccc(cc1)C1CC(C)C(CC1)CCCCC)CC
• InChI: InChI=1/C25H35N/c1-4-6-7-8-21-10-15-24(17-19(21)3)22-11-13-23(14-12-22)25-16-9-20(5-2)18-26-25/h9,11-14,16,18-19,21,24H,4-8,10,15,17H2,1-3H3/t19-,21+,24-/m0/s1

Potential Energy
Epot(MMFF94)=85.5491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.562 g/mol
• logS: -9.23691
• SlogP: 7.41107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0505822
• Sterimol/B1: 2.17618
• Sterimol/B2: 3.95516
• Sterimol/B3: 4.03198
• Sterimol/B4: 9.52633
• Sterimol/L: 19.5271

Surface and Volume Properties

• Accessible surface: 694.261
• Positive charged surface: 490.582
• Negative charged surface: 198.592
• Volume: 395.125
• Hydrophobic surface: 612.109
• Hydrophilic surface: 82.152

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1