MMsINC Database Search


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MMsINC code: MMs02426483

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=CN1C2=CCCCC2(c2c1cccc2)C

InChI:

InChI=1/C14H15NO/c1-14-9-5-4-8-13(14)15(10-16)12-7-3-2-6-11(12)14/h2-3,6-8,10H,4-5,9H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7764 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.95658	SlogP: 2.9885	Reactive groups: 0

Topological Properties
Globularity: 0.150115	Sterimol/B1: 2.25982	Sterimol/B2: 3.17537	Sterimol/B3: 5.06092
Sterimol/B4: 6.22505	Sterimol/L: 11.7532

Surface and Volume Properties
Accessible surface: 400.879	Positive charged surface: 259.277	Negative charged surface: 141.602	Volume: 216.625
Hydrophobic surface: 315.566	Hydrophilic surface: 85.313

Pharmacophoric Properties
Hydrogen bond donors: 0	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.