ASINEX-ZINC00069457

MMsINC code: MMs00068755

• Type: Neutral
• Formula: C₁₆H₂₀N₅+
• SMILES: [NH2+]=C(Nc1nc(cc(n1)C)C)N1CCCc2c1cccc2
• InChI: InChI=1/C16H19N5/c1-11-10-12(2)19-16(18-11)20-15(17)21-9-5-7-13-6-3-4-8-14(13)21/h3-4,6,8,10H,5,7,9H2,1-2H3,(H2,17,18,19,20)/p+1

Potential Energy
Epot(MMFF94)=-33.7601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.371 g/mol
• logS: -3.83945
• SlogP: 1.07321
• Reactive groups: 0

Topological Properties

• Globularity: 0.31606
• Sterimol/B1: 2.40909
• Sterimol/B2: 3.20025
• Sterimol/B3: 7.31468
• Sterimol/B4: 7.4861
• Sterimol/L: 12.9799

Surface and Volume Properties

• Accessible surface: 510.083
• Positive charged surface: 369.716
• Negative charged surface: 140.367
• Volume: 288.375
• Hydrophobic surface: 414.423
• Hydrophilic surface: 95.66

Pharmacophoric Properties

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