CHEMDIV-ZINC03044805

MMsINC code: MMs00907392

• Type: Neutral
• Formula: C₂₅H₃₀N₄O
• SMILES: O=C(NCCCN(C)C1CCCCC1)c1cc(nc2c1cccc2)-c1cccnc1
• InChI: InChI=1/C25H30N4O/c1-29(20-10-3-2-4-11-20)16-8-15-27-25(30)22-17-24(19-9-7-14-26-18-19)28-23-13-6-5-12-21(22)23/h5-7,9,12-14,17-18,20H,2-4,8,10-11,15-16H2,1H3,(H,27,30)

Potential Energy
Epot(MMFF94)=99.7712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.542 g/mol
• logS: -4.82739
• SlogP: 4.6812
• Reactive groups: 0

Topological Properties

• Globularity: 0.0181658
• Sterimol/B1: 2.25531
• Sterimol/B2: 4.52522
• Sterimol/B3: 6.21667
• Sterimol/B4: 7.95326
• Sterimol/L: 19.9066

Surface and Volume Properties

• Accessible surface: 718.55
• Positive charged surface: 517.066
• Negative charged surface: 190.979
• Volume: 412.375
• Hydrophobic surface: 645.646
• Hydrophilic surface: 72.904

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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