MMsINC Database Search


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MMsINC code: MMs02389223

Type: Neutral
Formula: C₂₄H₂₄ClN₃O

SMILES:

Clc1cc2nc3c(cccc3)c(Nc3cc(CN(CC)CC)c(O)cc3)c2cc1

InChI:

InChI=1/C24H24ClN3O/c1-3-28(4-2)15-16-13-18(10-12-23(16)29)26-24-19-7-5-6-8-21(19)27-22-14-17(25)9-11-20(22)24/h5-14,29H,3-4,15H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.133 kcal/mol

Physical Properties
Molecular Weight: 405.929 g/mol	logS: -6.33863	SlogP: 6.5988	Reactive groups: 0

Topological Properties
Globularity: 0.0722397	Sterimol/B1: 3.71048	Sterimol/B2: 4.14435	Sterimol/B3: 5.30403
Sterimol/B4: 7.58444	Sterimol/L: 16.9054

Surface and Volume Properties
Accessible surface: 670.405	Positive charged surface: 390.624	Negative charged surface: 274.638	Volume: 394.625
Hydrophobic surface: 550.275	Hydrophilic surface: 120.13

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02389224
NCID-ZINC04522513