MMsINC Database Search


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MMsINC code: MMs01273672

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O=C(Nc1ccc(N(C)C)cc1)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H19N3O3/c1-12(13-4-8-16(9-5-13)20(22)23)17(21)18-14-6-10-15(11-7-14)19(2)3/h4-12H,1-3H3,(H,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.952 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -4.33575	SlogP: 3.403	Reactive groups: 0

Topological Properties
Globularity: 0.0518826	Sterimol/B1: 2.22196	Sterimol/B2: 3.09801	Sterimol/B3: 4.16751
Sterimol/B4: 7.40575	Sterimol/L: 17.6763

Surface and Volume Properties
Accessible surface: 568.392	Positive charged surface: 345.423	Negative charged surface: 222.969	Volume: 300
Hydrophobic surface: 437.496	Hydrophilic surface: 130.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.