IBS-ZINC05177100

MMsINC code: MMs01927498

• Type: Neutral
• Formula: C₁₈H₂₄N₅+
• SMILES: [NH+]1(CCCC1CNc1ncnc2c1[nH]c1c2cc(cc1)C)CC
• InChI: InChI=1/C18H23N5/c1-3-23-8-4-5-13(23)10-19-18-17-16(20-11-21-18)14-9-12(2)6-7-15(14)22-17/h6-7,9,11,13,22H,3-5,8,10H2,1-2H3,(H,19,20,21)/p+1/t13-/m0/s1

Potential Energy
Epot(MMFF94)=44.1535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.425 g/mol
• logS: -3.72785
• SlogP: 1.89862
• Reactive groups: 0

Topological Properties

• Globularity: 0.0248858
• Sterimol/B1: 2.43012
• Sterimol/B2: 3.65258
• Sterimol/B3: 3.75629
• Sterimol/B4: 5.99454
• Sterimol/L: 18.2193

Surface and Volume Properties

• Accessible surface: 586.723
• Positive charged surface: 432.489
• Negative charged surface: 148.739
• Volume: 320.5
• Hydrophobic surface: 452.727
• Hydrophilic surface: 133.996

Pharmacophoric Properties

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