MMsINC Database Search


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MMsINC code: MMs02632660

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(CC)c1ccc(NCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C17H18N2O/c1-2-20-15-9-7-14(8-10-15)18-11-13-12-19-17-6-4-3-5-16(13)17/h3-10,12,18-19H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6277 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.61673	SlogP: 4.4451	Reactive groups: 0

Topological Properties
Globularity: 0.0518682	Sterimol/B1: 2.48998	Sterimol/B2: 4.37517	Sterimol/B3: 4.53541
Sterimol/B4: 4.96116	Sterimol/L: 17.635

Surface and Volume Properties
Accessible surface: 543.083	Positive charged surface: 337.941	Negative charged surface: 200.672	Volume: 275.625
Hydrophobic surface: 446.746	Hydrophilic surface: 96.337

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.