MMsINC Database Search


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MMsINC code: MMs00832456

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

OCc1ccccc1CNc1ccc(cc1)C

InChI:

InChI=1/C15H17NO/c1-12-6-8-15(9-7-12)16-10-13-4-2-3-5-14(13)11-17/h2-9,16-17H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6242 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.19418	SlogP: 3.63222	Reactive groups: 0

Topological Properties
Globularity: 0.0804201	Sterimol/B1: 3.41131	Sterimol/B2: 3.95001	Sterimol/B3: 4.33092
Sterimol/B4: 5.0883	Sterimol/L: 15.0718

Surface and Volume Properties
Accessible surface: 477.586	Positive charged surface: 296.862	Negative charged surface: 180.725	Volume: 243.25
Hydrophobic surface: 405.704	Hydrophilic surface: 71.882

Pharmacophoric Properties
Hydrogen bond donors: 2	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.