ANALYTICONDISCOVERY-ZINC08298769

MMsINC code: MMs00040512

• Type: Neutral
• Formula: C₂₅H₂₇N₅O₄
• SMILES: O1c2cc(ccc2OC1)CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)-c1cc(O)ccc1
• InChI: InChI=1/C25H27N5O4/c31-20-3-1-2-18(10-20)22-14-30(28-27-22)12-19-9-17-6-7-29(19)13-21(17)25(32)26-11-16-4-5-23-24(8-16)34-15-33-23/h1-5,8,10,14,17,19,21,31H,6-7,9,11-13,15H2,(H,26,32)/t17-,19+,21-/m0/s1

Potential Energy
Epot(MMFF94)=110.198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.522 g/mol
• logS: -3.59591
• SlogP: 2.939
• Reactive groups: 0

Topological Properties

• Globularity: 0.0902965
• Sterimol/B1: 3.73215
• Sterimol/B2: 4.04817
• Sterimol/B3: 4.41306
• Sterimol/B4: 11.3678
• Sterimol/L: 17.3212

Surface and Volume Properties

• Accessible surface: 738.551
• Positive charged surface: 490.008
• Negative charged surface: 248.543
• Volume: 427.5
• Hydrophobic surface: 547.233
• Hydrophilic surface: 191.318

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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: 0