MMsINC Database Search


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MMsINC code: MMs00466514

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1ccccc1N1C(=O)C2(N(CCc3c2[nH]c2c3cccc2)C1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.63 kcal/mol

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

Topological Properties
Globularity: 0.153358	Sterimol/B1: 2.33556	Sterimol/B2: 3.03738	Sterimol/B3: 6.02409
Sterimol/B4: 6.18342	Sterimol/L: 15.9203

Surface and Volume Properties
Accessible surface: 567.436	Positive charged surface: 295.192	Negative charged surface: 267.083	Volume: 327.5
Hydrophobic surface: 482.004	Hydrophilic surface: 85.432

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.