MMsINC Database Search


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MMsINC code: MMs01240679

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cccc2)c1C(C[N+](=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C23H19ClN2O3/c1-29-18-12-8-15(9-13-18)20(14-26(27)28)22-19-4-2-3-5-21(19)25-23(22)16-6-10-17(24)11-7-16/h2-13,20,25H,14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.853 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -7.29283	SlogP: 5.9055	Reactive groups: 1

Topological Properties
Globularity: 0.233684	Sterimol/B1: 2.50248	Sterimol/B2: 4.43579	Sterimol/B3: 7.286
Sterimol/B4: 8.82	Sterimol/L: 15.2739

Surface and Volume Properties
Accessible surface: 627.714	Positive charged surface: 320.921	Negative charged surface: 306.514	Volume: 370.875
Hydrophobic surface: 530.916	Hydrophilic surface: 96.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.