MMsINC Database Search


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MMsINC code: MMs00139182

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1ccc(cc1CNc1cc2c(nc1)cccc2)C

InChI:

InChI=1/C17H16N2O/c1-12-6-7-17(20)14(8-12)10-18-15-9-13-4-2-3-5-16(13)19-11-15/h2-9,11,18,20H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9091 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.64975	SlogP: 4.12732	Reactive groups: 0

Topological Properties
Globularity: 0.0780042	Sterimol/B1: 2.45708	Sterimol/B2: 2.81425	Sterimol/B3: 4.48145
Sterimol/B4: 5.81768	Sterimol/L: 16.7612

Surface and Volume Properties
Accessible surface: 516.224	Positive charged surface: 315.213	Negative charged surface: 196.137	Volume: 266.25
Hydrophobic surface: 437.095	Hydrophilic surface: 79.129

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