COMGENEX-ZINC06696936

MMsINC code: MMs01188856

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅
• SMILES: O1CCCC1Cn1c2c(nc1CCNC(=O)c1occc1)cc(cc2)C(O)=O
• InChI: InChI=1/C20H21N3O5/c24-19(17-4-2-10-28-17)21-8-7-18-22-15-11-13(20(25)26)5-6-16(15)23(18)12-14-3-1-9-27-14/h2,4-6,10-11,14H,1,3,7-9,12H2,(H,21,24)(H,25,26)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=53.297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.404 g/mol
• logS: -3.9219
• SlogP: 2.74537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0698329
• Sterimol/B1: 3.23013
• Sterimol/B2: 4.26486
• Sterimol/B3: 4.29649
• Sterimol/B4: 7.55087
• Sterimol/L: 19.6035

Surface and Volume Properties

• Accessible surface: 659.688
• Positive charged surface: 416.593
• Negative charged surface: 243.095
• Volume: 354.125
• Hydrophobic surface: 478.865
• Hydrophilic surface: 180.823

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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