COMGENEX-ZINC04717710

MMsINC code: MMs01155020

• Type: Neutral
• Formula: C₂₂H₃₇N₃O₄
• SMILES: O(C)c1cc(ccc1OC)CCNC(=O)C(NC(=O)CCCCCN)C(CC)C
• InChI: InChI=1/C22H37N3O4/c1-5-16(2)21(25-20(26)9-7-6-8-13-23)22(27)24-14-12-17-10-11-18(28-3)19(15-17)29-4/h10-11,15-16,21H,5-9,12-14,23H2,1-4H3,(H,24,27)(H,25,26)/t16-,21-/m0/s1

Potential Energy
Epot(MMFF94)=97.4503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.555 g/mol
• logS: -3.29037
• SlogP: 2.41247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0396973
• Sterimol/B1: 2.81372
• Sterimol/B2: 2.9504
• Sterimol/B3: 5.14746
• Sterimol/B4: 7.95159
• Sterimol/L: 24.1329

Surface and Volume Properties

• Accessible surface: 773.509
• Positive charged surface: 610.122
• Negative charged surface: 163.387
• Volume: 424.25
• Hydrophobic surface: 594.506
• Hydrophilic surface: 179.003

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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