NCID-ZINC04777931

MMsINC code: MMs02405135

• Type: Neutral
• Formula: C₉H₂₂N₃+
• SMILES: [NH2+]=C(N(CC)CC)N(CC)CC
• InChI: InChI=1/C9H21N3/c1-5-11(6-2)9(10)12(7-3)8-4/h10H,5-8H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=-29.492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.296 g/mol
• logS: -0.87756
• SlogP: -0.2149
• Reactive groups: 0

Topological Properties

• Globularity: 0.292825
• Sterimol/B1: 2.6544
• Sterimol/B2: 2.67074
• Sterimol/B3: 4.87432
• Sterimol/B4: 5.72356
• Sterimol/L: 10.8894

Surface and Volume Properties

• Accessible surface: 410.529
• Positive charged surface: 324.991
• Negative charged surface: 85.538
• Volume: 208.25
• Hydrophobic surface: 296.105
• Hydrophilic surface: 114.424

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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