MMsINC Database Search


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MMsINC code: MMs00399414

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C24H19ClN2O2/c1-2-29-19-13-11-18(12-14-19)26-24(28)21-15-23(16-7-9-17(25)10-8-16)27-22-6-4-3-5-20(21)22/h3-15H,2H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.663 kcal/mol

Physical Properties
Molecular Weight: 402.881 g/mol	logS: -7.45047	SlogP: 6.2062	Reactive groups: 0

Topological Properties
Globularity: 0.0159691	Sterimol/B1: 2.63666	Sterimol/B2: 3.58557	Sterimol/B3: 6.41013
Sterimol/B4: 7.59911	Sterimol/L: 19.6458

Surface and Volume Properties
Accessible surface: 688.741	Positive charged surface: 353.431	Negative charged surface: 324.151	Volume: 378.375
Hydrophobic surface: 610.944	Hydrophilic surface: 77.797

Pharmacophoric Properties
Hydrogen bond donors: 1	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.