IBS-ZINC02134694

MMsINC code: MMs01793690

• Type: Neutral
• Formula: C₂₅H₂₅N₃O₃
• SMILES: O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C2CCCC2)C1=O)Cc1ccccc1
• InChI: InChI=1/C25H25N3O3/c29-22-20-19(14-15-8-2-1-3-9-15)27-25(17-12-6-7-13-18(17)26-24(25)31)21(20)23(30)28(22)16-10-4-5-11-16/h1-3,6-9,12-13,16,19-21,27H,4-5,10-11,14H2,(H,26,31)/t19-,20-,21-,25-/m1/s1

Potential Energy
Epot(MMFF94)=110.733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.493 g/mol
• logS: -4.52613
• SlogP: 2.90377
• Reactive groups: 0

Topological Properties

• Globularity: 0.14361
• Sterimol/B1: 2.35724
• Sterimol/B2: 4.27669
• Sterimol/B3: 4.60124
• Sterimol/B4: 10.5291
• Sterimol/L: 15.5509

Surface and Volume Properties

• Accessible surface: 659.461
• Positive charged surface: 400.162
• Negative charged surface: 259.299
• Volume: 392
• Hydrophobic surface: 551.287
• Hydrophilic surface: 108.174

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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