NCID-ZINC04727038

MMsINC code: MMs02398800

• Type: Neutral
• Formula: C₂₀H₃₄N+
• SMILES: [NH3+]CC1(C2CC=C3C(CCC(=C3)C(C)C)C2(CCC1)C)C
• InChI: InChI=1/C20H33N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18H,5-6,8-11,13,21H2,1-4H3/p+1/t17-,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=64.2121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.499 g/mol
• logS: -5.55363
• SlogP: 4.3635
• Reactive groups: 0

Topological Properties

• Globularity: 0.13393
• Sterimol/B1: 2.37226
• Sterimol/B2: 2.6727
• Sterimol/B3: 5.30427
• Sterimol/B4: 5.82495
• Sterimol/L: 15.2641

Surface and Volume Properties

• Accessible surface: 546.384
• Positive charged surface: 437.056
• Negative charged surface: 109.328
• Volume: 333.625
• Hydrophobic surface: 407.739
• Hydrophilic surface: 138.645

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 4

Drug- and Lead-like Properties

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