MMsINC Database Search


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MMsINC code: MMs02011154

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)C(=O)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.564 kcal/mol

Physical Properties
Molecular Weight: 381.863 g/mol	logS: -4.96454	SlogP: 3.66122	Reactive groups: 0

Topological Properties
Globularity: 0.0618084	Sterimol/B1: 2.00697	Sterimol/B2: 3.62608	Sterimol/B3: 4.56474
Sterimol/B4: 8.53278	Sterimol/L: 16.8467

Surface and Volume Properties
Accessible surface: 612.903	Positive charged surface: 333.535	Negative charged surface: 274.79	Volume: 351.75
Hydrophobic surface: 518.146	Hydrophilic surface: 94.757

Pharmacophoric Properties
Hydrogen bond donors: 1	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.