COMGENEX-ZINC04157608

MMsINC code: MMs01129736

• Type: Neutral
• Formula: C₂₄H₂₉N₄O₃+
• SMILES: O(C)c1cc(ccc1)C(CC(=O)NC1CCCCNC1=O)c1n2c([nH+]c1)C(=CC=C2)C
• InChI: InChI=1/C24H28N4O3/c1-16-7-6-12-28-21(15-26-23(16)28)19(17-8-5-9-18(13-17)31-2)14-22(29)27-20-10-3-4-11-25-24(20)30/h5-9,12-13,15,19-20H,3-4,10-11,14H2,1-2H3,(H,25,30)(H,27,29)/p+1/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=68.2913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.521 g/mol
• logS: -3.47028
• SlogP: 2.5053
• Reactive groups: 0

Topological Properties

• Globularity: 0.138853
• Sterimol/B1: 2.3891
• Sterimol/B2: 3.1377
• Sterimol/B3: 5.76612
• Sterimol/B4: 11.4278
• Sterimol/L: 16.7093

Surface and Volume Properties

• Accessible surface: 718.04
• Positive charged surface: 527.804
• Negative charged surface: 190.236
• Volume: 418.625
• Hydrophobic surface: 570.069
• Hydrophilic surface: 147.971

Pharmacophoric Properties

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