MMsINC Database Search


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MMsINC code: MMs02162031

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N(Cc1ccccc1)CCC#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6848 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -5.54142	SlogP: 5.1259	Reactive groups: 0

Topological Properties
Globularity: 0.295399	Sterimol/B1: 2.58624	Sterimol/B2: 5.00645	Sterimol/B3: 5.3134
Sterimol/B4: 7.14971	Sterimol/L: 13.1061

Surface and Volume Properties
Accessible surface: 572.607	Positive charged surface: 286.084	Negative charged surface: 286.524	Volume: 358.375
Hydrophobic surface: 452.76	Hydrophilic surface: 119.847

Pharmacophoric Properties
Hydrogen bond donors: 0	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.