MMsINC Database Search


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MMsINC code: MMs02287690

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

O(C)c1ccc(cc1)Cn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C22H19N3O4/c1-28-19-10-7-16(8-11-19)14-24-21-12-9-18(25(26)27)13-20(21)22(23-24)29-15-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.79 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -6.29966	SlogP: 5.1132	Reactive groups: 0

Topological Properties
Globularity: 0.107766	Sterimol/B1: 2.24942	Sterimol/B2: 3.24006	Sterimol/B3: 6.34835
Sterimol/B4: 10.0407	Sterimol/L: 17.9522

Surface and Volume Properties
Accessible surface: 682.165	Positive charged surface: 383.537	Negative charged surface: 292.402	Volume: 364.375
Hydrophobic surface: 552.551	Hydrophilic surface: 129.614

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.