CHEMDIV-ZINC04930664

MMsINC code: MMs00969947

• Type: Neutral
• Formula: C₂₅H₂₈N₄O₂
• SMILES: O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCCN(Cc1ccccc1)CC)cccc2
• InChI: InChI=1/C25H28N4O2/c1-3-29(17-18-10-5-4-6-11-18)15-9-14-26-25(31)22-16-20-23(28(22)2)19-12-7-8-13-21(19)27-24(20)30/h4-8,10-13,16H,3,9,14-15,17H2,1-2H3,(H,26,31)(H,27,30)

Potential Energy
Epot(MMFF94)=82.4949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.525 g/mol
• logS: -4.9356
• SlogP: 4.5254
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542769
• Sterimol/B1: 2.48528
• Sterimol/B2: 3.51646
• Sterimol/B3: 5.17409
• Sterimol/B4: 8.85886
• Sterimol/L: 20.5518

Surface and Volume Properties

• Accessible surface: 728.292
• Positive charged surface: 466.322
• Negative charged surface: 261.97
• Volume: 417.75
• Hydrophobic surface: 578.7
• Hydrophilic surface: 149.592

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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