MMsINC Database Search


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MMsINC code: MMs02215036

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(N)C(Cc1ccccc1)CC=C

InChI:

InChI=1/C12H15NO/c1-2-6-11(12(13)14)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2,(H2,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5459 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.46	SlogP: 1.90667	Reactive groups: 0

Topological Properties
Globularity: 0.193141	Sterimol/B1: 2.097	Sterimol/B2: 2.61329	Sterimol/B3: 4.48494
Sterimol/B4: 6.75311	Sterimol/L: 11.5125

Surface and Volume Properties
Accessible surface: 417.126	Positive charged surface: 244.868	Negative charged surface: 172.259	Volume: 203
Hydrophobic surface: 275.053	Hydrophilic surface: 142.073

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.