MMsINC Database Search


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MMsINC code: MMs03692127

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C1N(c2c(cccc2)C12CCCC=C2)C

InChI:

InChI=1/C14H15NO/c1-15-12-8-4-3-7-11(12)14(13(15)16)9-5-2-6-10-14/h3-5,7-9H,2,6,10H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8183 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.98099	SlogP: 2.6409	Reactive groups: 0

Topological Properties
Globularity: 0.147935	Sterimol/B1: 2.25333	Sterimol/B2: 3.63815	Sterimol/B3: 3.6515
Sterimol/B4: 7.75877	Sterimol/L: 11.769

Surface and Volume Properties
Accessible surface: 415.974	Positive charged surface: 286.41	Negative charged surface: 129.564	Volume: 219.5
Hydrophobic surface: 371.575	Hydrophilic surface: 44.399

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.