MMsINC Database Search


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MMsINC code: MMs00922414

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1cc2NC(=O)N(CCCC(=O)N(Cc3ccccc3)C)C(=O)c2cc1

InChI:

InChI=1/C20H20ClN3O3/c1-23(13-14-6-3-2-4-7-14)18(25)8-5-11-24-19(26)16-10-9-15(21)12-17(16)22-20(24)27/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3173 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -4.48437	SlogP: 4.0329	Reactive groups: 0

Topological Properties
Globularity: 0.0513962	Sterimol/B1: 2.52981	Sterimol/B2: 2.67185	Sterimol/B3: 4.52266
Sterimol/B4: 7.51548	Sterimol/L: 19.4051

Surface and Volume Properties
Accessible surface: 644.193	Positive charged surface: 375.027	Negative charged surface: 269.165	Volume: 354
Hydrophobic surface: 521.207	Hydrophilic surface: 122.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.