MMsINC Database Search


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MMsINC code: MMs02191414

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccc(cc1)\C=N\C(C)c1ccccc1

InChI:

InChI=1/C15H15NO/c1-12(14-5-3-2-4-6-14)16-11-13-7-9-15(17)10-8-13/h2-12,17H,1H3/b16-11+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4619 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.21892	SlogP: 3.6678	Reactive groups: 0

Topological Properties
Globularity: 0.112465	Sterimol/B1: 2.25979	Sterimol/B2: 2.26297	Sterimol/B3: 5.13991
Sterimol/B4: 6.40377	Sterimol/L: 14.3646

Surface and Volume Properties
Accessible surface: 486.977	Positive charged surface: 292.47	Negative charged surface: 194.507	Volume: 238.5
Hydrophobic surface: 400.942	Hydrophilic surface: 86.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02191415
NANOSIN-ZINC00246311