MMsINC Database Search


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MMsINC code: MMs02552219

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

OC(=O)C1CCN(CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O2/c18-15(19)11-5-7-17(8-6-11)10-12-9-16-14-4-2-1-3-13(12)14/h1-4,9,11,16H,5-8,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5951 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -1.85093	SlogP: 2.7309	Reactive groups: 0

Topological Properties
Globularity: 0.111222	Sterimol/B1: 2.37165	Sterimol/B2: 2.43533	Sterimol/B3: 4.18013
Sterimol/B4: 6.61549	Sterimol/L: 13.5087

Surface and Volume Properties
Accessible surface: 482.558	Positive charged surface: 320.035	Negative charged surface: 159.727	Volume: 253.75
Hydrophobic surface: 334.751	Hydrophilic surface: 147.807

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.