CHEMDIV-ZINC04760923

MMsINC code: MMs00948354

• Type: Neutral
• Formula: C₂₇H₃₄N₄O₂
• SMILES: O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCCN1CC(CC(C1)C)C
• InChI: InChI=1/C27H34N4O2/c1-19-15-20(2)18-31(17-19)14-8-13-28-27(32)23-16-29-26(22-10-5-4-9-21(22)23)30-24-11-6-7-12-25(24)33-3/h4-7,9-12,16,19-20H,8,13-15,17-18H2,1-3H3,(H,28,32)(H,29,30)/t19-,20+

Potential Energy
Epot(MMFF94)=125.325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.595 g/mol
• logS: -5.39006
• SlogP: 5.0848
• Reactive groups: 0

Topological Properties

• Globularity: 0.0282718
• Sterimol/B1: 2.34137
• Sterimol/B2: 3.82478
• Sterimol/B3: 5.42195
• Sterimol/B4: 10.1701
• Sterimol/L: 22.2687

Surface and Volume Properties

• Accessible surface: 805.018
• Positive charged surface: 586.311
• Negative charged surface: 206.51
• Volume: 454.5
• Hydrophobic surface: 701.645
• Hydrophilic surface: 103.373

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 1