MMsINC Database Search


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MMsINC code: MMs00983000

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1c(cc(OCC(=O)Nc2ccc(cc2)-c2[nH]c3c(n2)cccc3)cc1C)C

InChI:

InChI=1/C23H20ClN3O2/c1-14-11-18(12-15(2)22(14)24)29-13-21(28)25-17-9-7-16(8-10-17)23-26-19-5-3-4-6-20(19)27-23/h3-12H,13H2,1-2H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.97 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -7.59228	SlogP: 5.51764	Reactive groups: 0

Topological Properties
Globularity: 0.0091184	Sterimol/B1: 2.13916	Sterimol/B2: 2.19549	Sterimol/B3: 3.28294
Sterimol/B4: 7.15386	Sterimol/L: 23.5129

Surface and Volume Properties
Accessible surface: 699.801	Positive charged surface: 388.695	Negative charged surface: 311.106	Volume: 380.25
Hydrophobic surface: 610.263	Hydrophilic surface: 89.538

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.