NCID-ZINC04991294

MMsINC code: MMs02425136

• Type: Neutral
• Formula: C₂₄H₃₈N₂O
• SMILES: Oc1cc2CCC3C4CCC(C(NCCN(C)C)C)C4(CCC3c2cc1)C
• InChI: InChI=1/C24H38N2O/c1-16(25-13-14-26(3)4)22-9-10-23-21-7-5-17-15-18(27)6-8-19(17)20(21)11-12-24(22,23)2/h6,8,15-16,20-23,25,27H,5,7,9-14H2,1-4H3/t16-,20+,21+,22+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=150.236 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.581 g/mol
• logS: -5.7431
• SlogP: 4.40417
• Reactive groups: 0

Topological Properties

• Globularity: 0.181159
• Sterimol/B1: 3.1422
• Sterimol/B2: 3.79237
• Sterimol/B3: 4.68454
• Sterimol/B4: 8.98548
• Sterimol/L: 15.4949

Surface and Volume Properties

• Accessible surface: 637.333
• Positive charged surface: 497.674
• Negative charged surface: 139.659
• Volume: 397
• Hydrophobic surface: 543.256
• Hydrophilic surface: 94.077

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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