COMGENEX-ZINC04929828

MMsINC code: MMs01170887

• Type: Neutral
• Formula: C₂₄H₃₉N₃O
• SMILES: O=C(N(CC1CCNCC1)C/C(=C\c1ccccc1)/CCCCC)NC(C)C
• InChI: InChI=1/C24H39N3O/c1-4-5-7-12-23(17-21-10-8-6-9-11-21)19-27(24(28)26-20(2)3)18-22-13-15-25-16-14-22/h6,8-11,17,20,22,25H,4-5,7,12-16,18-19H2,1-3H3,(H,26,28)/b23-17+

Potential Energy
Epot(MMFF94)=58.326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.596 g/mol
• logS: -4.89996
• SlogP: 5.0699
• Reactive groups: 0

Topological Properties

• Globularity: 0.0964481
• Sterimol/B1: 2.35207
• Sterimol/B2: 3.60884
• Sterimol/B3: 3.93469
• Sterimol/B4: 10.8551
• Sterimol/L: 15.1256

Surface and Volume Properties

• Accessible surface: 710.126
• Positive charged surface: 519.248
• Negative charged surface: 190.878
• Volume: 426.125
• Hydrophobic surface: 599.678
• Hydrophilic surface: 110.448

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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