MMsINC Database Search


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MMsINC code: MMs00856952

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)c1cc(OCC)ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O3/c1-2-27-15-6-3-5-13(11-15)20(26)24-17-12-14(8-9-16(17)22)21-25-19-18(28-21)7-4-10-23-19/h3-12H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.511 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -8.2339	SlogP: 5.1942	Reactive groups: 0

Topological Properties
Globularity: 0.0128303	Sterimol/B1: 2.53944	Sterimol/B2: 3.11987	Sterimol/B3: 3.49006
Sterimol/B4: 9.98074	Sterimol/L: 19.4349

Surface and Volume Properties
Accessible surface: 664.281	Positive charged surface: 376.872	Negative charged surface: 287.408	Volume: 352.75
Hydrophobic surface: 537.255	Hydrophilic surface: 127.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.