NCID-ZINC01733241

MMsINC code: MMs02355751

• Type: Neutral
• Formula: C₆H₁₄ClN₂+
• SMILES: ClCC(=[NH2+])NCCCC
• InChI: InChI=1/C6H13ClN2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3,(H2,8,9)/p+1

Potential Energy
Epot(MMFF94)=4.88607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.645 g/mol
• logS: -1.74896
• SlogP: -0.2275
• Reactive groups: 1

Topological Properties

• Globularity: 0.0421629
• Sterimol/B1: 2.38269
• Sterimol/B2: 2.38738
• Sterimol/B3: 3.16044
• Sterimol/B4: 3.33264
• Sterimol/L: 13.3523

Surface and Volume Properties

• Accessible surface: 367.556
• Positive charged surface: 261.048
• Negative charged surface: 106.508
• Volume: 155
• Hydrophobic surface: 200.805
• Hydrophilic surface: 166.751

Pharmacophoric Properties

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