ASINEX-ZINC04697492

MMsINC code: MMs00360998

• Type: Neutral
• Formula: C₂₃H₃₆N+
• SMILES: [NH2+](CC=C)C\C=C(/C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)\C
• InChI: InChI=1/C23H35N/c1-7-17-24-18-15-20(3)11-8-10-19(2)13-14-22-21(4)12-9-16-23(22,5)6/h7-8,10-11,13-15,24H,1,9,12,16-18H2,2-6H3/p+1/b11-8+,14-13+,19-10+,20-15+

Potential Energy
Epot(MMFF94)=33.8914 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.548 g/mol
• logS: -7.84037
• SlogP: 5.2674
• Reactive groups: 0

Topological Properties

• Globularity: 0.0619028
• Sterimol/B1: 2.23902
• Sterimol/B2: 3.22638
• Sterimol/B3: 5.20016
• Sterimol/B4: 7.27556
• Sterimol/L: 21.3943

Surface and Volume Properties

• Accessible surface: 713.033
• Positive charged surface: 508.394
• Negative charged surface: 204.639
• Volume: 393.875
• Hydrophobic surface: 589.076
• Hydrophilic surface: 123.957

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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: 1