MMsINC Database Search


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MMsINC code: MMs00561638

Type: Ionized
Formula: C₂₀H₂₀ClN₂O₃+

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(CCC[NH3+])C(=O)C1=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/h1-3,5-10,16-17H,4,11-12,22H2/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9875 kcal/mol

Physical Properties
Molecular Weight: 371.844 g/mol	logS: -4.36397	SlogP: 2.019	Reactive groups: 0

Topological Properties
Globularity: 0.117632	Sterimol/B1: 2.44516	Sterimol/B2: 3.49493	Sterimol/B3: 4.72682
Sterimol/B4: 9.08714	Sterimol/L: 17.5429

Surface and Volume Properties
Accessible surface: 602.598	Positive charged surface: 348.324	Negative charged surface: 254.275	Volume: 347.625
Hydrophobic surface: 420.611	Hydrophilic surface: 181.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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