MMsINC Database Search


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MMsINC code: MMs01215938

Type: Neutral
Formula: C₂₃H₂₃ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1)c1nc(nc(c1)C)-c1cc(ccc1)C

InChI:

InChI=1/C23H23ClN4O/c1-16-4-3-5-19(14-16)22-25-17(2)15-21(26-22)27-10-12-28(13-11-27)23(29)18-6-8-20(24)9-7-18/h3-9,14-15H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.574 kcal/mol

Physical Properties
Molecular Weight: 406.917 g/mol	logS: -6.71699	SlogP: 4.37624	Reactive groups: 0

Topological Properties
Globularity: 0.056658	Sterimol/B1: 3.35435	Sterimol/B2: 4.74637	Sterimol/B3: 5.40988
Sterimol/B4: 6.8151	Sterimol/L: 20.5245

Surface and Volume Properties
Accessible surface: 692.841	Positive charged surface: 398.589	Negative charged surface: 288.884	Volume: 389.75
Hydrophobic surface: 629.325	Hydrophilic surface: 63.516

Pharmacophoric Properties
Hydrogen bond donors: 0	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.