MMsINC Database Search


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MMsINC code: MMs00945892

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc2n(C=CC=C2)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C21H16ClN3O2/c22-15-5-3-4-14(12-15)20-21(25-9-2-1-6-19(25)24-20)23-16-7-8-17-18(13-16)27-11-10-26-17/h1-9,12-13,23H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.851 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -5.92637	SlogP: 5.2158	Reactive groups: 0

Topological Properties
Globularity: 0.0665678	Sterimol/B1: 2.49105	Sterimol/B2: 3.65876	Sterimol/B3: 3.7431
Sterimol/B4: 11.3402	Sterimol/L: 14.8999

Surface and Volume Properties
Accessible surface: 610.938	Positive charged surface: 344.999	Negative charged surface: 265.94	Volume: 343.625
Hydrophobic surface: 562.302	Hydrophilic surface: 48.636

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.