MMsINC Database Search


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MMsINC code: MMs03166483

Type: Neutral
Formula: C₂₄H₂₄ClN₃O

SMILES:

Clc1ccccc1-c1nc2n(C=CC=C2OCc2ccccc2)c1NC(C)(C)C

InChI:

InChI=1/C24H24ClN3O/c1-24(2,3)27-23-21(18-12-7-8-13-19(18)25)26-22-20(14-9-15-28(22)23)29-16-17-10-5-4-6-11-17/h4-15,27H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=331.618 kcal/mol

Physical Properties
Molecular Weight: 405.929 g/mol	logS: -6.68885	SlogP: 6.7223	Reactive groups: 0

Topological Properties
Globularity: 0.0684965	Sterimol/B1: 2.58895	Sterimol/B2: 3.36742	Sterimol/B3: 4.95558
Sterimol/B4: 9.76429	Sterimol/L: 16.8253

Surface and Volume Properties
Accessible surface: 677.818	Positive charged surface: 377.07	Negative charged surface: 300.749	Volume: 388.125
Hydrophobic surface: 607.511	Hydrophilic surface: 70.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.