MMsINC Database Search


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MMsINC code: MMs01975452

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(NCc1ccccc1)C=C(C)C

InChI:

InChI=1/C12H15NO/c1-10(2)8-12(14)13-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0984 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.68804	SlogP: 2.5354	Reactive groups: 0

Topological Properties
Globularity: 0.0762087	Sterimol/B1: 2.2721	Sterimol/B2: 3.51542	Sterimol/B3: 3.84865
Sterimol/B4: 4.76294	Sterimol/L: 14.4009

Surface and Volume Properties
Accessible surface: 434.128	Positive charged surface: 270.751	Negative charged surface: 163.377	Volume: 204.25
Hydrophobic surface: 386.216	Hydrophilic surface: 47.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.