MMsINC Database Search


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MMsINC code: MMs00667565

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1c2c(cccc2)C(O)(c2c3c([nH]c2C)cccc3)C1=O

InChI:

InChI=1/C24H19ClN2O2/c1-15-22(18-6-2-4-8-20(18)26-15)24(29)19-7-3-5-9-21(19)27(23(24)28)14-16-10-12-17(25)13-11-16/h2-13,26,29H,14H2,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.029 kcal/mol

Physical Properties
Molecular Weight: 402.881 g/mol	logS: -6.27422	SlogP: 5.49032	Reactive groups: 0

Topological Properties
Globularity: 0.24009	Sterimol/B1: 2.25119	Sterimol/B2: 5.82809	Sterimol/B3: 6.32383
Sterimol/B4: 6.76802	Sterimol/L: 14.4304

Surface and Volume Properties
Accessible surface: 609.783	Positive charged surface: 318.371	Negative charged surface: 287.259	Volume: 376.125
Hydrophobic surface: 522.479	Hydrophilic surface: 87.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.