MMsINC Database Search


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MMsINC code: MMs00867394

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

Oc1ccccc1CNc1ccc(cc1C)C

InChI:

InChI=1/C15H17NO/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-9,16-17H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3593 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.22168	SlogP: 3.88754	Reactive groups: 0

Topological Properties
Globularity: 0.0875038	Sterimol/B1: 3.40026	Sterimol/B2: 3.77268	Sterimol/B3: 4.02654
Sterimol/B4: 5.19879	Sterimol/L: 15.0694

Surface and Volume Properties
Accessible surface: 479.296	Positive charged surface: 293.324	Negative charged surface: 185.971	Volume: 241.5
Hydrophobic surface: 428.664	Hydrophilic surface: 50.632

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.