CHEMDIV-ZINC02933305

MMsINC code: MMs00893838

• Type: Neutral
• Formula: C₂₄H₂₈N₄O
• SMILES: O=C(NCCN1CCc2c(C1)cccc2)c1cc2ncn(c2cc1)C1CCCC1
• InChI: InChI=1/C24H28N4O/c29-24(25-12-14-27-13-11-18-5-1-2-6-20(18)16-27)19-9-10-23-22(15-19)26-17-28(23)21-7-3-4-8-21/h1-2,5-6,9-10,15,17,21H,3-4,7-8,11-14,16H2,(H,25,29)

Potential Energy
Epot(MMFF94)=81.1807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.515 g/mol
• logS: -4.6503
• SlogP: 4.30137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0215957
• Sterimol/B1: 3.3637
• Sterimol/B2: 3.42731
• Sterimol/B3: 3.5796
• Sterimol/B4: 5.17045
• Sterimol/L: 22.7453

Surface and Volume Properties

• Accessible surface: 705.29
• Positive charged surface: 477.723
• Negative charged surface: 227.568
• Volume: 392.875
• Hydrophobic surface: 627.876
• Hydrophilic surface: 77.414

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1