MMsINC Database Search


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MMsINC code: MMs01475380

Type: Neutral
Formula: C₁₉H₂₁N₃O₇

SMILES:

O(C)c1cc(C(OCC(=O)Nc2ccc(N(C)C)cc2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H21N3O7/c1-21(2)13-7-5-12(6-8-13)20-18(23)11-29-19(24)14-9-16(27-3)17(28-4)10-15(14)22(25)26/h5-10H,11H2,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.764 kcal/mol

Physical Properties
Molecular Weight: 403.391 g/mol	logS: -4.58144	SlogP: 2.4735	Reactive groups: 0

Topological Properties
Globularity: 0.0346827	Sterimol/B1: 3.32042	Sterimol/B2: 3.63787	Sterimol/B3: 4.30855
Sterimol/B4: 7.44978	Sterimol/L: 20.6852

Surface and Volume Properties
Accessible surface: 688.109	Positive charged surface: 487.594	Negative charged surface: 200.516	Volume: 361.875
Hydrophobic surface: 529.451	Hydrophilic surface: 158.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.