MMsINC Database Search


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MMsINC code: MMs02200358

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₄

SMILES:

Clc1ccccc1Cc1cc(\C=N\c2cc(cc(C)c2O)C)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C22H19ClN2O4/c1-13-7-14(2)21(26)19(8-13)24-12-17-10-15(11-20(22(17)27)25(28)29)9-16-5-3-4-6-18(16)23/h3-8,10-12,26-27H,9H2,1-2H3/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.974 kcal/mol

Physical Properties
Molecular Weight: 410.857 g/mol	logS: -6.54756	SlogP: 5.61761	Reactive groups: 0

Topological Properties
Globularity: 0.118472	Sterimol/B1: 2.41805	Sterimol/B2: 3.04466	Sterimol/B3: 6.87327
Sterimol/B4: 8.4003	Sterimol/L: 17.0605

Surface and Volume Properties
Accessible surface: 663.948	Positive charged surface: 359.142	Negative charged surface: 304.806	Volume: 372.375
Hydrophobic surface: 514.173	Hydrophilic surface: 149.775

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.