MMsINC Database Search


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MMsINC code: MMs01829929

Type: Neutral
Formula: C₂₃H₂₀ClN₃O

SMILES:

Clc1ccccc1C(=O)NC(C)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C23H20ClN3O/c1-16(25-23(28)18-11-5-6-12-19(18)24)22-26-20-13-7-8-14-21(20)27(22)15-17-9-3-2-4-10-17/h2-14,16H,15H2,1H3,(H,25,28)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4818 kcal/mol

Physical Properties
Molecular Weight: 389.886 g/mol	logS: -6.27384	SlogP: 5.5909	Reactive groups: 0

Topological Properties
Globularity: 0.193128	Sterimol/B1: 2.12433	Sterimol/B2: 4.29932	Sterimol/B3: 6.90427
Sterimol/B4: 7.64704	Sterimol/L: 15.8255

Surface and Volume Properties
Accessible surface: 651.228	Positive charged surface: 332.642	Negative charged surface: 318.586	Volume: 375.5
Hydrophobic surface: 589.771	Hydrophilic surface: 61.457

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.