PUBCHEM-ZINC06055432

MMsINC code: MMs03516345

• Type: Neutral
• Formula: C₂₀H₂₅N₇O₂+2
• SMILES: O=C1NC(=O)N(c2[nH]c([n+](c12)Cc1cc(ccc1)C)NCCC[n+]1cc[nH]c1)C
• InChI: InChI=1/C20H23N7O2/c1-14-5-3-6-15(11-14)12-27-16-17(25(2)20(29)24-18(16)28)23-19(27)22-7-4-9-26-10-8-21-13-26/h3,5-6,8,10-11,13H,4,7,9,12H2,1-2H3,(H2,22,23,24,28,29)/p+2

Potential Energy
Epot(MMFF94)=23.4143 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.467 g/mol
• logS: -3.8799
• SlogP: 1.60912
• Reactive groups: 0

Topological Properties

• Globularity: 0.0679534
• Sterimol/B1: 2.57263
• Sterimol/B2: 3.04029
• Sterimol/B3: 4.65305
• Sterimol/B4: 10.599
• Sterimol/L: 16.5549

Surface and Volume Properties

• Accessible surface: 682.563
• Positive charged surface: 535.146
• Negative charged surface: 147.418
• Volume: 377
• Hydrophobic surface: 425.677
• Hydrophilic surface: 256.886

Pharmacophoric Properties

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