NCID-ZINC04974536

MMsINC code: MMs02422562

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=30.7166 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: 0.147647
• Sterimol/B1: 3.01774
• Sterimol/B2: 3.19611
• Sterimol/B3: 3.72467
• Sterimol/B4: 3.87357
• Sterimol/L: 10.7909

Surface and Volume Properties

• Accessible surface: 362.18
• Positive charged surface: 262.492
• Negative charged surface: 99.6882
• Volume: 171
• Hydrophobic surface: 280.814
• Hydrophilic surface: 81.366

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