MMsINC Database Search


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MMsINC code: MMs02299875

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

OC1=CN(CCc2c3c([nH]c2)cccc3)C(=CC1=O)CO

InChI:

InChI=1/C16H16N2O3/c19-10-12-7-15(20)16(21)9-18(12)6-5-11-8-17-14-4-2-1-3-13(11)14/h1-4,7-9,17,19,21H,5-6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3918 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.40337	SlogP: 1.87067	Reactive groups: 1

Topological Properties
Globularity: 0.0260313	Sterimol/B1: 2.70769	Sterimol/B2: 2.92075	Sterimol/B3: 3.17708
Sterimol/B4: 7.12796	Sterimol/L: 15.0962

Surface and Volume Properties
Accessible surface: 507.03	Positive charged surface: 298.577	Negative charged surface: 203.733	Volume: 267.625
Hydrophobic surface: 310.968	Hydrophilic surface: 196.062

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.