MMsINC Database Search


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MMsINC code: MMs01609876

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(N1CCCC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H16N2O/c17-14(16-7-3-4-8-16)9-11-10-15-13-6-2-1-5-12(11)13/h1-2,5-6,10,15H,3-4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0112 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.32877	SlogP: 2.33277	Reactive groups: 0

Topological Properties
Globularity: 0.0796518	Sterimol/B1: 2.5579	Sterimol/B2: 3.11442	Sterimol/B3: 3.7655
Sterimol/B4: 6.73097	Sterimol/L: 13.7238

Surface and Volume Properties
Accessible surface: 465.398	Positive charged surface: 314.618	Negative charged surface: 147.17	Volume: 232.875
Hydrophobic surface: 391.915	Hydrophilic surface: 73.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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.