CHEMDIV-ZINC05480722

MMsINC code: MMs00996292

• Type: Neutral
• Formula: C₂₀H₃₄N₂+2
• SMILES: [NH2+]1C(CC(=CC1CC(C)=C)C([NH3+])(CC=C)CC=C)CC(C)=C
• InChI: InChI=1/C20H32N2/c1-7-9-20(21,10-8-2)17-13-18(11-15(3)4)22-19(14-17)12-16(5)6/h7-8,13,18-19,22H,1-3,5,9-12,14,21H2,4,6H3/p+2/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=68.2511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.506 g/mol
• logS: -2.97343
• SlogP: 2.6824
• Reactive groups: 0

Topological Properties

• Globularity: 0.185237
• Sterimol/B1: 2.36168
• Sterimol/B2: 3.25712
• Sterimol/B3: 6.34675
• Sterimol/B4: 7.55604
• Sterimol/L: 14.4117

Surface and Volume Properties

• Accessible surface: 605.06
• Positive charged surface: 418.41
• Negative charged surface: 186.65
• Volume: 363.25
• Hydrophobic surface: 419.706
• Hydrophilic surface: 185.354

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1