MMsINC Database Search


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MMsINC code: MMs00464111

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1cc(N2C(=O)C3(N(CCc4c3[nH]c3c4cccc3)C2=O)C)ccc1

InChI:

InChI=1/C20H16ClN3O2/c1-20-17-15(14-7-2-3-8-16(14)22-17)9-10-23(20)19(26)24(18(20)25)13-6-4-5-12(21)11-13/h2-8,11,22H,9-10H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6682 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -5.20845	SlogP: 4.37287	Reactive groups: 0

Topological Properties
Globularity: 0.136305	Sterimol/B1: 1.969	Sterimol/B2: 4.43865	Sterimol/B3: 6.19706
Sterimol/B4: 6.23845	Sterimol/L: 15.9176

Surface and Volume Properties
Accessible surface: 571.183	Positive charged surface: 292.154	Negative charged surface: 273.306	Volume: 325.5
Hydrophobic surface: 487.379	Hydrophilic surface: 83.804

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.