MMsINC Database Search


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MMsINC code: MMs01273671

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.499 kcal/mol

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

Topological Properties
Globularity: 0.0518645	Sterimol/B1: 2.21624	Sterimol/B2: 3.40095	Sterimol/B3: 4.08546
Sterimol/B4: 7.36448	Sterimol/L: 17.4651

Surface and Volume Properties
Accessible surface: 572.144	Positive charged surface: 350.981	Negative charged surface: 221.163	Volume: 299.375
Hydrophobic surface: 443.29	Hydrophilic surface: 128.854

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.