MMsINC Database Search


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MMsINC code: MMs00556027

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₂

SMILES:

Clc1ccccc1CN1c2c(cccc2)C(O)(c2c3c([nH]c2C)cccc3)C1=O

InChI:

InChI=1/C24H19ClN2O2/c1-15-22(17-9-3-6-12-20(17)26-15)24(29)18-10-4-7-13-21(18)27(23(24)28)14-16-8-2-5-11-19(16)25/h2-13,26,29H,14H2,1H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.7 kcal/mol

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

Topological Properties
Globularity: 0.435215	Sterimol/B1: 3.449	Sterimol/B2: 4.49547	Sterimol/B3: 5.97173
Sterimol/B4: 7.02385	Sterimol/L: 12.7549

Surface and Volume Properties
Accessible surface: 586.789	Positive charged surface: 336.66	Negative charged surface: 249.286	Volume: 372.5
Hydrophobic surface: 504.346	Hydrophilic surface: 82.443

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.