MMsINC Database Search


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MMsINC code: MMs02357354

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

OC1c2c(N(CC1(C)C)C)cccc2

InChI:

InChI=1/C12H17NO/c1-12(2)8-13(3)10-7-5-4-6-9(10)11(12)14/h4-7,11,14H,8H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5769 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.83746	SlogP: 2.2915	Reactive groups: 0

Topological Properties
Globularity: 0.206627	Sterimol/B1: 3.07036	Sterimol/B2: 3.98398	Sterimol/B3: 4.0058
Sterimol/B4: 5.37764	Sterimol/L: 11.1152

Surface and Volume Properties
Accessible surface: 390.833	Positive charged surface: 281.244	Negative charged surface: 109.589	Volume: 202.25
Hydrophobic surface: 316.457	Hydrophilic surface: 74.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.