MMsINC Database Search


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MMsINC code: MMs02105509

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H16N2O/c1-12(13-7-3-2-4-8-13)19-17(20)15-11-18-16-10-6-5-9-14(15)16/h2-12,18H,1H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4483 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.91602	SlogP: 3.7544	Reactive groups: 0

Topological Properties
Globularity: 0.0537373	Sterimol/B1: 2.1609	Sterimol/B2: 2.22305	Sterimol/B3: 5.05189
Sterimol/B4: 6.05897	Sterimol/L: 16.1756

Surface and Volume Properties
Accessible surface: 519.531	Positive charged surface: 277.969	Negative charged surface: 235.202	Volume: 267.125
Hydrophobic surface: 420.594	Hydrophilic surface: 98.937

Pharmacophoric Properties
Hydrogen bond donors: 2	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.