MMsINC Database Search


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MMsINC code: MMs02222604

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=C(C1(N)C2CC(C1)CC2)c1ccccc1

InChI:

InChI=1/C14H17NO/c15-14(9-10-6-7-12(14)8-10)13(16)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2/t10-,12+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3622 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -2.95202	SlogP: 2.3868	Reactive groups: 0

Topological Properties
Globularity: 0.134236	Sterimol/B1: 3.39675	Sterimol/B2: 3.65771	Sterimol/B3: 3.9176
Sterimol/B4: 4.57142	Sterimol/L: 12.7126

Surface and Volume Properties
Accessible surface: 415.208	Positive charged surface: 272.702	Negative charged surface: 142.507	Volume: 222.625
Hydrophobic surface: 357.13	Hydrophilic surface: 58.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.