MMsINC Database Search


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MMsINC code: MMs02442909

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)=92.3961 kcal/mol

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

Topological Properties
Globularity: 0.162113	Sterimol/B1: 3.47792	Sterimol/B2: 3.50474	Sterimol/B3: 3.96704
Sterimol/B4: 4.0214	Sterimol/L: 12.4751

Surface and Volume Properties
Accessible surface: 412.374	Positive charged surface: 269.9	Negative charged surface: 142.474	Volume: 222.75
Hydrophobic surface: 357.77	Hydrophilic surface: 54.604

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.