MMsINC Database Search


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MMsINC code: MMs00672587

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.178 kcal/mol

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

Topological Properties
Globularity: 0.168304	Sterimol/B1: 1.969	Sterimol/B2: 4.11168	Sterimol/B3: 6.10166
Sterimol/B4: 7.89134	Sterimol/L: 17.2736

Surface and Volume Properties
Accessible surface: 636.259	Positive charged surface: 408.877	Negative charged surface: 227.381	Volume: 340.25
Hydrophobic surface: 510.019	Hydrophilic surface: 126.24

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.