NCID-ZINC05062994

MMsINC code: MMs02434771

• Type: Neutral
• Formula: C₂₂H₂₉N₃O
• SMILES: O=C(NC1CCCCC1)C1CC2C(N(C1)C)Cc1c3c2cccc3[nH]c1
• InChI: InChI=1/C22H29N3O/c1-25-13-15(22(26)24-16-6-3-2-4-7-16)10-18-17-8-5-9-19-21(17)14(12-23-19)11-20(18)25/h5,8-9,12,15-16,18,20,23H,2-4,6-7,10-11,13H2,1H3,(H,24,26)/t15-,18+,20+/m1/s1

Potential Energy
Epot(MMFF94)=78.2977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.494 g/mol
• logS: -3.41693
• SlogP: 3.57677
• Reactive groups: 0

Topological Properties

• Globularity: 0.154982
• Sterimol/B1: 1.99931
• Sterimol/B2: 3.24497
• Sterimol/B3: 5.66508
• Sterimol/B4: 7.97699
• Sterimol/L: 16.4267

Surface and Volume Properties

• Accessible surface: 594.193
• Positive charged surface: 448.497
• Negative charged surface: 141.224
• Volume: 356.25
• Hydrophobic surface: 515.875
• Hydrophilic surface: 78.318

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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