NCID-ZINC01638493

MMsINC code: MMs02280974

• Type: Tautomer
• Formula: C₉H₁₇N
• SMILES: NC(C1CC1C)C1CC1C
• InChI: InChI=1/C9H17N/c1-5-3-7(5)9(10)8-4-6(8)2/h5-9H,3-4,10H2,1-2H3/t5-,6+,7-,8+,9-

Potential Energy
Epot(MMFF94)=27.3026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.242 g/mol
• logS: -1.56976
• SlogP: 1.6257
• Reactive groups: 0

Topological Properties

• Globularity: 0.118353
• Sterimol/B1: 2.34445
• Sterimol/B2: 2.98052
• Sterimol/B3: 3.43508
• Sterimol/B4: 4.05695
• Sterimol/L: 12.2686

Surface and Volume Properties

• Accessible surface: 374.578
• Positive charged surface: 273.284
• Negative charged surface: 101.294
• Volume: 170.375
• Hydrophobic surface: 291.607
• Hydrophilic surface: 82.971

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1