CHEMBRIDGE-ZINC04311986

MMsINC code: MMs00767976

• Type: Neutral
• Formula: C₂₅H₂₆N₄O₂
• SMILES: Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1n[nH]c(c1)C12CC3CC(C1)CC(C2)C3
• InChI: InChI=1/C25H26N4O2/c30-22-6-5-18-3-1-2-4-19(18)20(22)14-26-29-24(31)21-10-23(28-27-21)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,14-17,30H,7-9,11-13H2,(H,27,28)(H,29,31)/b26-14+/t15-,16+,17-,25-

Potential Energy
Epot(MMFF94)=134.071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.509 g/mol
• logS: -7.34694
• SlogP: 4.5002
• Reactive groups: 0

Topological Properties

• Globularity: 0.0226644
• Sterimol/B1: 3.21616
• Sterimol/B2: 3.63737
• Sterimol/B3: 3.67064
• Sterimol/B4: 6.81168
• Sterimol/L: 21.064

Surface and Volume Properties

• Accessible surface: 687.363
• Positive charged surface: 451.074
• Negative charged surface: 225.218
• Volume: 395.625
• Hydrophobic surface: 530.32
• Hydrophilic surface: 157.043

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0