MMsINC Database Search


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MMsINC code: MMs02039082

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H18ClN3O/c20-15-7-5-14(6-8-15)19(24)23-11-9-13(10-12-23)18-21-16-3-1-2-4-17(16)22-18/h1-8,13H,9-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7979 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -4.66714	SlogP: 4.2361	Reactive groups: 0

Topological Properties
Globularity: 0.0986342	Sterimol/B1: 2.94038	Sterimol/B2: 4.21845	Sterimol/B3: 4.79223
Sterimol/B4: 5.59879	Sterimol/L: 17.9519

Surface and Volume Properties
Accessible surface: 580.273	Positive charged surface: 322.411	Negative charged surface: 257.862	Volume: 318.375
Hydrophobic surface: 510.244	Hydrophilic surface: 70.029

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.