CHEMDIV-ZINC06720296

MMsINC code: MMs00999552

• Type: Neutral
• Formula: C₂₅H₂₈N₄O₂
• SMILES: O=C1C2C(=NC(C)=C(C(=O)Nc3ncc(cc3)C)C2c2ccc(N(C)C)cc2)CCC1
• InChI: InChI=1/C25H28N4O2/c1-15-8-13-21(26-14-15)28-25(31)22-16(2)27-19-6-5-7-20(30)24(19)23(22)17-9-11-18(12-10-17)29(3)4/h8-14,23-24H,5-7H2,1-4H3,(H,26,28,31)/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=113.609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.525 g/mol
• logS: -3.79746
• SlogP: 4.27612
• Reactive groups: 0

Topological Properties

• Globularity: 0.150313
• Sterimol/B1: 2.86769
• Sterimol/B2: 4.1074
• Sterimol/B3: 4.70882
• Sterimol/B4: 10.1129
• Sterimol/L: 17.1858

Surface and Volume Properties

• Accessible surface: 688.774
• Positive charged surface: 508.467
• Negative charged surface: 180.307
• Volume: 411.25
• Hydrophobic surface: 618.624
• Hydrophilic surface: 70.15

Pharmacophoric Properties

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