MMsINC Database Search


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MMsINC code: MMs01562880

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O=C(Nc1ccc(N(C(C)C)CC)cc1)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H23N3O3/c1-4-22(15(2)3)18-11-9-17(10-12-18)21-20(24)13-8-16-6-5-7-19(14-16)23(25)26/h5-15H,4H2,1-3H3,(H,21,24)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.609 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -5.55996	SlogP: 4.4814	Reactive groups: 0

Topological Properties
Globularity: 0.0266968	Sterimol/B1: 2.12865	Sterimol/B2: 2.55785	Sterimol/B3: 5.38
Sterimol/B4: 6.15441	Sterimol/L: 20.6298

Surface and Volume Properties
Accessible surface: 638.381	Positive charged surface: 342.805	Negative charged surface: 295.576	Volume: 347.25
Hydrophobic surface: 448.832	Hydrophilic surface: 189.549

Pharmacophoric Properties
Hydrogen bond donors: 1	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.