MMsINC Database Search


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MMsINC code: MMs03727907

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(NC(C)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C14H15NO/c1-10(15-11(2)16)13-8-7-12-5-3-4-6-14(12)9-13/h3-10H,1-2H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0097 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.74346	SlogP: 3.1324	Reactive groups: 0

Topological Properties
Globularity: 0.0954892	Sterimol/B1: 2.1536	Sterimol/B2: 2.53229	Sterimol/B3: 5.34601
Sterimol/B4: 5.37602	Sterimol/L: 14.3007

Surface and Volume Properties
Accessible surface: 451.482	Positive charged surface: 251.109	Negative charged surface: 190.117	Volume: 222.375
Hydrophobic surface: 386.213	Hydrophilic surface: 65.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.