MMsINC Database Search


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MMsINC code: MMs00672586

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C)c1cc(C(=O)NC(CCc2ccccc2)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H22N2O5/c1-13(9-10-14-7-5-4-6-8-14)20-19(22)15-11-17(25-2)18(26-3)12-16(15)21(23)24/h4-8,11-13H,9-10H2,1-3H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.18 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.78035	SlogP: 3.36307	Reactive groups: 0

Topological Properties
Globularity: 0.04299	Sterimol/B1: 2.13057	Sterimol/B2: 2.72752	Sterimol/B3: 3.8895
Sterimol/B4: 9.5046	Sterimol/L: 17.7678

Surface and Volume Properties
Accessible surface: 619.824	Positive charged surface: 394.321	Negative charged surface: 225.503	Volume: 339.375
Hydrophobic surface: 490.541	Hydrophilic surface: 129.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.