OAKWOOD-ZINC04290706

MMsINC code: MMs02551324

• Type: Neutral
• Formula: C₇H₁₈N₂
• SMILES: N(C(C)(C)C)CCNC
• InChI: InChI=1/C7H18N2/c1-7(2,3)9-6-5-8-4/h8-9H,5-6H2,1-4H3

Potential Energy
Epot(MMFF94)=18.9945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.235 g/mol
• logS: -0.10605
• SlogP: 0.5939
• Reactive groups: 0

Topological Properties

• Globularity: 0.127679
• Sterimol/B1: 2.08405
• Sterimol/B2: 2.76245
• Sterimol/B3: 3.95708
• Sterimol/B4: 4.81282
• Sterimol/L: 11.9665

Surface and Volume Properties

• Accessible surface: 364.606
• Positive charged surface: 298.825
• Negative charged surface: 65.7811
• Volume: 160.625
• Hydrophobic surface: 268.35
• Hydrophilic surface: 96.256

Pharmacophoric Properties

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