MMsINC Database Search


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MMsINC code: MMs00590779

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

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

InChI:

InChI=1/C17H19N3O3/c1-3-19(4-2)15-11-7-14(8-12-15)18-17(21)13-5-9-16(10-6-13)20(22)23/h5-12H,3-4H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.139 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -4.72693	SlogP: 3.6933	Reactive groups: 0

Topological Properties
Globularity: 0.019981	Sterimol/B1: 2.35861	Sterimol/B2: 2.38667	Sterimol/B3: 3.3599
Sterimol/B4: 6.57678	Sterimol/L: 17.9325

Surface and Volume Properties
Accessible surface: 566.966	Positive charged surface: 310.756	Negative charged surface: 256.21	Volume: 302.25
Hydrophobic surface: 386.751	Hydrophilic surface: 180.215

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.