ENAMINE-ZINC06052828

MMsINC code: MMs01652011

• Type: Neutral
• Formula: C₂₂H₂₅N₃O₅
• SMILES: O=C1N(CC(=O)NCCCC(OCC)=O)C(=O)NC1(C)c1cc2c(cc1)cccc2
• InChI: InChI=1/C22H25N3O5/c1-3-30-19(27)9-6-12-23-18(26)14-25-20(28)22(2,24-21(25)29)17-11-10-15-7-4-5-8-16(15)13-17/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3,(H,23,26)(H,24,29)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=55.7337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.458 g/mol
• logS: -4.99912
• SlogP: 2.3778
• Reactive groups: 1

Topological Properties

• Globularity: 0.042004
• Sterimol/B1: 4.01763
• Sterimol/B2: 4.11799
• Sterimol/B3: 4.5461
• Sterimol/B4: 7.40618
• Sterimol/L: 21.037

Surface and Volume Properties

• Accessible surface: 722.085
• Positive charged surface: 457.192
• Negative charged surface: 254.672
• Volume: 390.125
• Hydrophobic surface: 514.485
• Hydrophilic surface: 207.6

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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