MMsINC Database Search


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MMsINC code: MMs00378868

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

ClC=1C=Cc2n(C=1)c(NCc1ccc(OC)cc1)c(n2)-c1ccccc1O

InChI:

InChI=1/C21H18ClN3O2/c1-27-16-9-6-14(7-10-16)12-23-21-20(17-4-2-3-5-18(17)26)24-19-11-8-15(22)13-25(19)21/h2-11,13,23,26H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.169 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -5.40578	SlogP: 5.3157	Reactive groups: 0

Topological Properties
Globularity: 0.0570967	Sterimol/B1: 2.57135	Sterimol/B2: 4.7814	Sterimol/B3: 6.38924
Sterimol/B4: 8.47781	Sterimol/L: 15.9358

Surface and Volume Properties
Accessible surface: 637.102	Positive charged surface: 354.24	Negative charged surface: 282.862	Volume: 349.375
Hydrophobic surface: 572.186	Hydrophilic surface: 64.916

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.