MMsINC Database Search


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MMsINC code: MMs02823393

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(N(C(C)c1ccccc1)CC)C

InChI:

InChI=1/C12H17NO/c1-4-13(11(3)14)10(2)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8574 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.0868	SlogP: 2.7115	Reactive groups: 0

Topological Properties
Globularity: 0.178594	Sterimol/B1: 2.8552	Sterimol/B2: 3.79182	Sterimol/B3: 4.62011
Sterimol/B4: 4.77212	Sterimol/L: 11.9432

Surface and Volume Properties
Accessible surface: 400.605	Positive charged surface: 248.813	Negative charged surface: 151.792	Volume: 209.875
Hydrophobic surface: 341.785	Hydrophilic surface: 58.82

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.