MMsINC Database Search


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MMsINC code: MMs00561633

Type: Tautomer
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)/C(/O)=C/1\C(N(CCCN)C(=O)C\1=O)c1ccccc1

InChI:

InChI=1/C20H19ClN2O3/c21-15-9-7-14(8-10-15)18(24)16-17(13-5-2-1-3-6-13)23(12-4-11-22)20(26)19(16)25/h1-3,5-10,17,24H,4,11-12,22H2/b18-16+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3341 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.49002	SlogP: 3.206	Reactive groups: 1

Topological Properties
Globularity: 0.137505	Sterimol/B1: 2.54486	Sterimol/B2: 3.55419	Sterimol/B3: 4.27437
Sterimol/B4: 8.79593	Sterimol/L: 17.4987

Surface and Volume Properties
Accessible surface: 615.818	Positive charged surface: 350.645	Negative charged surface: 265.173	Volume: 344.25
Hydrophobic surface: 454.254	Hydrophilic surface: 161.564

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00561630
CHEMBLOCK-ZINC04607059