MMsINC Database Search


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MMsINC code: MMs02247429

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(N)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15NO/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H2,16,17)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.406 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.4024	SlogP: 2.49817	Reactive groups: 0

Topological Properties
Globularity: 0.249743	Sterimol/B1: 3.62012	Sterimol/B2: 3.67831	Sterimol/B3: 4.96612
Sterimol/B4: 4.98668	Sterimol/L: 11.1954

Surface and Volume Properties
Accessible surface: 439.4	Positive charged surface: 267.213	Negative charged surface: 172.187	Volume: 233.25
Hydrophobic surface: 344.784	Hydrophilic surface: 94.616

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.