MMsINC Database Search


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MMsINC code: MMs02770278

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂

SMILES:

Clc1ccccc1-c1c(noc1C)C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C21H20ClN3O2/c1-15-19(17-9-5-6-10-18(17)22)20(23-27-15)21(26)25-13-11-24(12-14-25)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.647 kcal/mol

Physical Properties
Molecular Weight: 381.863 g/mol	logS: -5.56894	SlogP: 4.26582	Reactive groups: 0

Topological Properties
Globularity: 0.0757519	Sterimol/B1: 2.47082	Sterimol/B2: 4.2021	Sterimol/B3: 4.63725
Sterimol/B4: 7.43096	Sterimol/L: 17.2397

Surface and Volume Properties
Accessible surface: 627.84	Positive charged surface: 357.738	Negative charged surface: 270.102	Volume: 357.25
Hydrophobic surface: 580.504	Hydrophilic surface: 47.336

Pharmacophoric Properties
Hydrogen bond donors: 0	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.