MMsINC Database Search


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MMsINC code: MMs02659519

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C1N(CCC1)c1ccc(cc1C)C

InChI:

InChI=1/C12H15NO/c1-9-5-6-11(10(2)8-9)13-7-3-4-12(13)14/h5-6,8H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7448 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.3479	SlogP: 2.43024	Reactive groups: 0

Topological Properties
Globularity: 0.100326	Sterimol/B1: 3.29814	Sterimol/B2: 3.57467	Sterimol/B3: 4.07769
Sterimol/B4: 4.86209	Sterimol/L: 12.1528

Surface and Volume Properties
Accessible surface: 407.169	Positive charged surface: 261.371	Negative charged surface: 145.798	Volume: 201.125
Hydrophobic surface: 372.606	Hydrophilic surface: 34.563

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.