ANALYTICONDISCOVERY-ZINC08298771

MMsINC code: MMs00040514

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=111.213 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: 0.0605473
• Sterimol/B1: 2.51073
• Sterimol/B2: 4.72995
• Sterimol/B3: 5.66217
• Sterimol/B4: 8.16333
• Sterimol/L: 19.3552

Surface and Volume Properties

• Accessible surface: 757.517
• Positive charged surface: 503.519
• Negative charged surface: 253.999
• Volume: 428.125
• Hydrophobic surface: 563.667
• Hydrophilic surface: 193.85

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