COMGENEX-ZINC06722891

MMsINC code: MMs01193553

• Type: Neutral
• Formula: C₁₇H₂₃N₄O₃+
• SMILES: O=C([O-])c1cc2[nH+]c(n(c2cc1)C1CC1)CCNC(=O)C[NH+](C)C
• InChI: InChI=1/C17H22N4O3/c1-20(2)10-16(22)18-8-7-15-19-13-9-11(17(23)24)3-6-14(13)21(15)12-4-5-12/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,18,22)(H,23,24)/p+1

Potential Energy
Epot(MMFF94)=49.5066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.396 g/mol
• logS: -2.36935
• SlogP: -1.94753
• Reactive groups: 0

Topological Properties

• Globularity: 0.0566169
• Sterimol/B1: 3.21291
• Sterimol/B2: 3.94131
• Sterimol/B3: 4.21511
• Sterimol/B4: 6.62403
• Sterimol/L: 18.7601

Surface and Volume Properties

• Accessible surface: 615.659
• Positive charged surface: 440.568
• Negative charged surface: 175.091
• Volume: 325.25
• Hydrophobic surface: 358.51
• Hydrophilic surface: 257.149

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 3
• Chiral centers: 0

Drug- and Lead-like Properties

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