COMGENEX-ZINC06690017

MMsINC code: MMs01185249

• Type: Neutral
• Formula: C₁₉H₂₆N₄O₄
• SMILES: O1CCCC1Cn1c2c(nc1C(NC(=O)NCCC)C)cc(cc2)C(O)=O
• InChI: InChI=1/C19H26N4O4/c1-3-8-20-19(26)21-12(2)17-22-15-10-13(18(24)25)6-7-16(15)23(17)11-14-5-4-9-27-14/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,24,25)(H2,20,21,26)/t12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=11.2851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.441 g/mol
• logS: -3.03837
• SlogP: 3.0456
• Reactive groups: 1

Topological Properties

• Globularity: 0.109802
• Sterimol/B1: 2.77204
• Sterimol/B2: 4.53401
• Sterimol/B3: 6.07798
• Sterimol/B4: 8.19708
• Sterimol/L: 18.3612

Surface and Volume Properties

• Accessible surface: 650.543
• Positive charged surface: 464.282
• Negative charged surface: 186.262
• Volume: 357.625
• Hydrophobic surface: 443.89
• Hydrophilic surface: 206.653

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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