MMsINC Database Search


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MMsINC code: MMs01367745

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCC=C)=O

InChI:

InChI=1/C21H17ClN2O3/c1-2-11-23-20(25)13-27-21(26)16-12-19(15-8-3-5-9-17(15)22)24-18-10-6-4-7-14(16)18/h2-10,12H,1,11,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7846 kcal/mol

Physical Properties
Molecular Weight: 380.831 g/mol	logS: -6.15342	SlogP: 4.0142	Reactive groups: 0

Topological Properties
Globularity: 0.0292986	Sterimol/B1: 3.28595	Sterimol/B2: 3.99914	Sterimol/B3: 6.47432
Sterimol/B4: 7.66097	Sterimol/L: 17.7301

Surface and Volume Properties
Accessible surface: 660.272	Positive charged surface: 354.049	Negative charged surface: 297.727	Volume: 349.375
Hydrophobic surface: 504.84	Hydrophilic surface: 155.432

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.