MMsINC Database Search


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MMsINC code: MMs00885369

Type: Neutral
Formula: C₂₄H₂₃ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3N2CCC(CC2)C)-c2ccccc2)ccc1

InChI:

InChI=1/C24H23ClN4/c1-17-10-12-28(13-11-17)23-22-21(18-6-3-2-4-7-18)15-29(24(22)27-16-26-23)20-9-5-8-19(25)14-20/h2-9,14-17H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.211 kcal/mol

Physical Properties
Molecular Weight: 402.929 g/mol	logS: -8.20128	SlogP: 5.9772	Reactive groups: 0

Topological Properties
Globularity: 0.0772303	Sterimol/B1: 3.70509	Sterimol/B2: 3.86937	Sterimol/B3: 5.09388
Sterimol/B4: 6.71341	Sterimol/L: 17.5806

Surface and Volume Properties
Accessible surface: 649.635	Positive charged surface: 395.66	Negative charged surface: 250.347	Volume: 391.75
Hydrophobic surface: 564.04	Hydrophilic surface: 85.595

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.