MMsINC Database Search


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MMsINC code: MMs01137631

Type: Neutral
Formula: C₂₁H₂₁ClN₄O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2n(nc(c2)-c2ccccc2)C)ccc1

InChI:

InChI=1/C21H21ClN4O/c1-24-20(15-19(23-24)16-6-3-2-4-7-16)21(27)26-12-10-25(11-13-26)18-9-5-8-17(22)14-18/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.306 kcal/mol

Physical Properties
Molecular Weight: 380.879 g/mol	logS: -4.90805	SlogP: 4.0621	Reactive groups: 0

Topological Properties
Globularity: 0.0513935	Sterimol/B1: 2.09141	Sterimol/B2: 2.6241	Sterimol/B3: 5.00072
Sterimol/B4: 9.12467	Sterimol/L: 18.479

Surface and Volume Properties
Accessible surface: 641.982	Positive charged surface: 378.921	Negative charged surface: 263.061	Volume: 359.625
Hydrophobic surface: 578.843	Hydrophilic surface: 63.139

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.