MMsINC Database Search


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MMsINC code: MMs01790502

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C21H18ClN3O/c1-13-20-17(16-4-2-3-5-18(16)25-20)12-19(24-13)21(26)23-11-10-14-6-8-15(22)9-7-14/h2-9,12,25H,10-11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.693 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -5.43942	SlogP: 4.65039	Reactive groups: 0

Topological Properties
Globularity: 0.0252241	Sterimol/B1: 1.969	Sterimol/B2: 3.61781	Sterimol/B3: 3.61878
Sterimol/B4: 8.23091	Sterimol/L: 21.4386

Surface and Volume Properties
Accessible surface: 647.497	Positive charged surface: 337.653	Negative charged surface: 297.875	Volume: 348
Hydrophobic surface: 571.357	Hydrophilic surface: 76.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.