MMsINC Database Search


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MMsINC code: MMs00064459

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

o1c2cc(ccc2nc1C1CCCCC1)C

InChI:

InChI=1/C14H17NO/c1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3843 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -4.32826	SlogP: 4.18392	Reactive groups: 0

Topological Properties
Globularity: 0.0726116	Sterimol/B1: 2.97332	Sterimol/B2: 3.62138	Sterimol/B3: 3.6289
Sterimol/B4: 4.84865	Sterimol/L: 14.8573

Surface and Volume Properties
Accessible surface: 453.936	Positive charged surface: 315.684	Negative charged surface: 138.253	Volume: 226.875
Hydrophobic surface: 422.332	Hydrophilic surface: 31.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.