CHEMDIV-ZINC06797664

MMsINC code: MMs01026131

• Type: Neutral
• Formula: C₂₅H₂₈N₄O₂
• SMILES: O=C1Nc2c(cccc2)C12N1C(CC2C(=O)N2CCN(CC2)c2ccccc2)CCC1
• InChI: InChI=1/C25H28N4O2/c30-23(28-15-13-27(14-16-28)18-7-2-1-3-8-18)21-17-19-9-6-12-29(19)25(21)20-10-4-5-11-22(20)26-24(25)31/h1-5,7-8,10-11,19,21H,6,9,12-17H2,(H,26,31)/t19-,21+,25+/m1/s1

Potential Energy
Epot(MMFF94)=209.943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.525 g/mol
• logS: -4.2039
• SlogP: 2.9786
• Reactive groups: 0

Topological Properties

• Globularity: 0.0958874
• Sterimol/B1: 3.22723
• Sterimol/B2: 4.73549
• Sterimol/B3: 5.72332
• Sterimol/B4: 5.75153
• Sterimol/L: 16.7825

Surface and Volume Properties

• Accessible surface: 625.845
• Positive charged surface: 426.5
• Negative charged surface: 199.345
• Volume: 401
• Hydrophobic surface: 551.621
• Hydrophilic surface: 74.224

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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