MMsINC Database Search


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MMsINC code: MMs03316185

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(N(CC)c1ccccc1C)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O3/c1-3-18(16-7-5-4-6-13(16)2)17(20)12-14-8-10-15(11-9-14)19(21)22/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.649 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.58826	SlogP: 3.49879	Reactive groups: 0

Topological Properties
Globularity: 0.162379	Sterimol/B1: 2.39351	Sterimol/B2: 3.25275	Sterimol/B3: 4.8363
Sterimol/B4: 7.41425	Sterimol/L: 15.205

Surface and Volume Properties
Accessible surface: 526.426	Positive charged surface: 272.825	Negative charged surface: 253.601	Volume: 290.375
Hydrophobic surface: 409.685	Hydrophilic surface: 116.741

Pharmacophoric Properties
Hydrogen bond donors: 0	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.