NCID-ZINC01602823

MMsINC code: MMs02255601

• Type: Neutral
• Formula: C₂₅H₃₅N₃O
• SMILES: OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C1CN1CCCCC1
• InChI: InChI=1/C25H35N3O/c29-24-9-8-17-15-28-13-10-19-18-6-2-3-7-22(18)26-25(19)23(28)14-20(17)21(24)16-27-11-4-1-5-12-27/h2-3,6-7,17,20-21,23-24,26,29H,1,4-5,8-16H2/t17-,20-,21+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=68.1415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.575 g/mol
• logS: -3.4645
• SlogP: 4.05547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0720971
• Sterimol/B1: 3.46669
• Sterimol/B2: 3.66529
• Sterimol/B3: 4.13826
• Sterimol/B4: 8.86945
• Sterimol/L: 16.8341

Surface and Volume Properties

• Accessible surface: 663.322
• Positive charged surface: 516.94
• Negative charged surface: 140.538
• Volume: 405.5
• Hydrophobic surface: 608.077
• Hydrophilic surface: 55.245

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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