NCID-ZINC01655628

MMsINC code: MMs02294209

• Type: Ionized
• Formula: C₅H₁₅N₂+
• SMILES: [NH2+](CCNC)CC
• InChI: InChI=1/C5H14N2/c1-3-7-5-4-6-2/h6-7H,3-5H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=12.6553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.189 g/mol
• logS: 0.57276
• SlogP: -1.2109
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604399
• Sterimol/B1: 2.28466
• Sterimol/B2: 2.47825
• Sterimol/B3: 2.67429
• Sterimol/B4: 3.32166
• Sterimol/L: 12.137

Surface and Volume Properties

• Accessible surface: 328.272
• Positive charged surface: 299.663
• Negative charged surface: 28.6087
• Volume: 131.875
• Hydrophobic surface: 243.821
• Hydrophilic surface: 84.451

Pharmacophoric Properties

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