MMsINC Database Search


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MMsINC code: MMs02214585

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

OC(=O)C1N(CCCC1)C(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H18N2O3/c19-15(18-8-4-3-7-14(18)16(20)21)9-11-10-17-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,17H,3-4,7-9H2,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8011 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.52638	SlogP: 2.17607	Reactive groups: 0

Topological Properties
Globularity: 0.130278	Sterimol/B1: 2.34453	Sterimol/B2: 4.02664	Sterimol/B3: 4.95297
Sterimol/B4: 5.47256	Sterimol/L: 14.7409

Surface and Volume Properties
Accessible surface: 513.88	Positive charged surface: 334.468	Negative charged surface: 175.551	Volume: 272.75
Hydrophobic surface: 380.219	Hydrophilic surface: 133.661

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

MMs02214586
NCID-ZINC00387430