ASINEX-ZINC04861803

MMsINC code: MMs00388467

• Type: Neutral
• Formula: C₁₈H₂₇N₄S+
• SMILES: S=C(NCC(C)C)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
• InChI: InChI=1/C18H26N4S/c1-12(2)10-19-18(23)22-8-4-5-14(11-22)17-20-15-7-6-13(3)9-16(15)21-17/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H,19,23)(H,20,21)/p+1/t14-/m1/s1

Potential Energy
Epot(MMFF94)=21.871 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.508 g/mol
• logS: -4.64003
• SlogP: 3.00032
• Reactive groups: 0

Topological Properties

• Globularity: 0.0387219
• Sterimol/B1: 2.5423
• Sterimol/B2: 3.52087
• Sterimol/B3: 3.58031
• Sterimol/B4: 7.0758
• Sterimol/L: 19.8968

Surface and Volume Properties

• Accessible surface: 638.098
• Positive charged surface: 452.285
• Negative charged surface: 185.813
• Volume: 345.375
• Hydrophobic surface: 480.606
• Hydrophilic surface: 157.492

Pharmacophoric Properties

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