ENAMINE-ZINC07191714

MMsINC code: MMs01724171

• Type: Neutral
• Formula: C₂₆H₃₃N₃O
• SMILES: O=C(NC1CCCc2c1cccc2)C(N1CCN(CC1)C\C=C\c1ccccc1)C
• InChI: InChI=1/C26H33N3O/c1-21(26(30)27-25-15-7-13-23-12-5-6-14-24(23)25)29-19-17-28(18-20-29)16-8-11-22-9-3-2-4-10-22/h2-6,8-12,14,21,25H,7,13,15-20H2,1H3,(H,27,30)/b11-8+/t21-,25+/m0/s1

Potential Energy
Epot(MMFF94)=132.793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.57 g/mol
• logS: -4.97742
• SlogP: 3.99517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0652392
• Sterimol/B1: 2.11452
• Sterimol/B2: 4.78389
• Sterimol/B3: 5.22415
• Sterimol/B4: 6.90053
• Sterimol/L: 21.3874

Surface and Volume Properties

• Accessible surface: 729.53
• Positive charged surface: 496.8
• Negative charged surface: 232.73
• Volume: 423.875
• Hydrophobic surface: 671.926
• Hydrophilic surface: 57.604

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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