MMsINC Database Search


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MMsINC code: MMs01107932

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1cc([N+](=O)[O-])c(N2CCN(CC2)C(=O)c2ccccc2C)cc1

InChI:

InChI=1/C19H21N3O4/c1-14-5-3-4-6-16(14)19(23)21-11-9-20(10-12-21)17-8-7-15(26-2)13-18(17)22(24)25/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.432 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -4.61014	SlogP: 2.87422	Reactive groups: 0

Topological Properties
Globularity: 0.106071	Sterimol/B1: 2.43486	Sterimol/B2: 3.50062	Sterimol/B3: 5.13588
Sterimol/B4: 7.80574	Sterimol/L: 16.8883

Surface and Volume Properties
Accessible surface: 591.478	Positive charged surface: 376.991	Negative charged surface: 214.487	Volume: 332.125
Hydrophobic surface: 483.25	Hydrophilic surface: 108.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.