MMsINC Database Search


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MMsINC code: MMs00376346

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

OC(CN(Cc1ccccc1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H18N2O3/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(10-14)18(20)21/h2-10,16,19H,11-12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5657 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.61192	SlogP: 3.1221	Reactive groups: 0

Topological Properties
Globularity: 0.0930305	Sterimol/B1: 2.44894	Sterimol/B2: 2.54087	Sterimol/B3: 5.07079
Sterimol/B4: 6.79559	Sterimol/L: 16.4656

Surface and Volume Properties
Accessible surface: 529.594	Positive charged surface: 291.107	Negative charged surface: 238.486	Volume: 278.125
Hydrophobic surface: 406.26	Hydrophilic surface: 123.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00376347
ASINEX-ZINC04837748