COMGENEX-ZINC06871847

MMsINC code: MMs01218852

• Type: Neutral
• Formula: C₂₆H₃₅N₂O₃+
• SMILES: O(C)c1cc2c(cc1OC)CC[NH+](Cc1ccccc1)C2C(NC(=O)C1CCCC1)C
• InChI: InChI=1/C26H34N2O3/c1-18(27-26(29)20-11-7-8-12-20)25-22-16-24(31-3)23(30-2)15-21(22)13-14-28(25)17-19-9-5-4-6-10-19/h4-6,9-10,15-16,18,20,25H,7-8,11-14,17H2,1-3H3,(H,27,29)/p+1/t18-,25+/m1/s1

Potential Energy
Epot(MMFF94)=92.6291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.577 g/mol
• logS: -5.12355
• SlogP: 3.44287
• Reactive groups: 0

Topological Properties

• Globularity: 0.310596
• Sterimol/B1: 1.99497
• Sterimol/B2: 6.63088
• Sterimol/B3: 7.08448
• Sterimol/B4: 8.61514
• Sterimol/L: 15.7267

Surface and Volume Properties

• Accessible surface: 712.087
• Positive charged surface: 551.972
• Negative charged surface: 160.115
• Volume: 440.125
• Hydrophobic surface: 664.167
• Hydrophilic surface: 47.92

Pharmacophoric Properties

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