COMGENEX-ZINC05091036

MMsINC code: MMs01173514

• Type: Neutral
• Formula: C₂₁H₃₅N₃O₂
• SMILES: O(\C(=N/C(=O)c1ccccc1C)\NC(CCCN(CC)CC)C)C(C)C
• InChI: InChI=1/C21H35N3O2/c1-7-24(8-2)15-11-13-18(6)22-21(26-16(3)4)23-20(25)19-14-10-9-12-17(19)5/h9-10,12,14,16,18H,7-8,11,13,15H2,1-6H3,(H,22,23,25)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=45.402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.53 g/mol
• logS: -4.50131
• SlogP: 4.01632
• Reactive groups: 0

Topological Properties

• Globularity: 0.167405
• Sterimol/B1: 2.46526
• Sterimol/B2: 4.92906
• Sterimol/B3: 7.15254
• Sterimol/B4: 8.25382
• Sterimol/L: 16.7883

Surface and Volume Properties

• Accessible surface: 704.961
• Positive charged surface: 497.765
• Negative charged surface: 207.195
• Volume: 395.75
• Hydrophobic surface: 581.884
• Hydrophilic surface: 123.077

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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