MMsINC Database Search


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MMsINC code: MMs02634324

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4731 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.30627	SlogP: 3.0076	Reactive groups: 0

Topological Properties
Globularity: 0.311983	Sterimol/B1: 2.28021	Sterimol/B2: 3.81377	Sterimol/B3: 3.96953
Sterimol/B4: 8.87586	Sterimol/L: 11.1261

Surface and Volume Properties
Accessible surface: 461.268	Positive charged surface: 258.404	Negative charged surface: 202.863	Volume: 235.125
Hydrophobic surface: 421.904	Hydrophilic surface: 39.364

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.