PUBCHEM-ZINC02005367

MMsINC code: MMs02845754

• Type: Neutral
• Formula: C₂₂H₂₉NO
• SMILES: O(C(c1cc2CCCCCc2cc1)c1ccccc1)CCN(C)C
• InChI: InChI=1/C22H29NO/c1-23(2)15-16-24-22(19-10-6-4-7-11-19)21-14-13-18-9-5-3-8-12-20(18)17-21/h4,6-7,10-11,13-14,17,22H,3,5,8-9,12,15-16H2,1-2H3/t22-/m1/s1

Potential Energy
Epot(MMFF94)=86.1744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.48 g/mol
• logS: -5.55833
• SlogP: 4.71854
• Reactive groups: 0

Topological Properties

• Globularity: 0.14581
• Sterimol/B1: 2.5435
• Sterimol/B2: 2.82729
• Sterimol/B3: 5.34787
• Sterimol/B4: 9.9912
• Sterimol/L: 15.5049

Surface and Volume Properties

• Accessible surface: 630.132
• Positive charged surface: 476.737
• Negative charged surface: 153.395
• Volume: 356.375
• Hydrophobic surface: 629.445
• Hydrophilic surface: 0.6869999999999

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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