PUBCHEM-ZINC06098406

MMsINC code: MMs03543340

• Type: Neutral
• Formula: C₂₀H₂₅N₇O₂+2
• SMILES: O=C1NC(=O)N(c2[nH]c([n+](c12)C(C)c1ccccc1)NCCC[n+]1cc[nH]c1)C
• InChI: InChI=1/C20H23N7O2/c1-14(15-7-4-3-5-8-15)27-16-17(25(2)20(29)24-18(16)28)23-19(27)22-9-6-11-26-12-10-21-13-26/h3-5,7-8,10,12-14H,6,9,11H2,1-2H3,(H2,22,23,24,28,29)/p+2/t14-/m1/s1

Potential Energy
Epot(MMFF94)=45.4966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.467 g/mol
• logS: -3.73319
• SlogP: 1.6908
• Reactive groups: 0

Topological Properties

• Globularity: 0.102125
• Sterimol/B1: 2.39849
• Sterimol/B2: 5.1385
• Sterimol/B3: 6.2903
• Sterimol/B4: 7.5753
• Sterimol/L: 16.9669

Surface and Volume Properties

• Accessible surface: 657.481
• Positive charged surface: 506.278
• Negative charged surface: 151.202
• Volume: 374.375
• Hydrophobic surface: 398.508
• Hydrophilic surface: 258.973

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 6
• 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