MMsINC Database Search


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MMsINC code: MMs01143611

Type: Neutral
Formula: C₂₄H₂₈ClN₃O₂

SMILES:

Clc1ccccc1Cn1cccc1CN(CC(C)C)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C24H28ClN3O2/c1-18(2)15-28(24(29)26-20-10-12-22(30-3)13-11-20)17-21-8-6-14-27(21)16-19-7-4-5-9-23(19)25/h4-14,18H,15-17H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9285 kcal/mol

Physical Properties
Molecular Weight: 425.96 g/mol	logS: -4.86357	SlogP: 6.4213	Reactive groups: 0

Topological Properties
Globularity: 0.1133	Sterimol/B1: 2.51019	Sterimol/B2: 3.52804	Sterimol/B3: 5.27341
Sterimol/B4: 9.75804	Sterimol/L: 19.7711

Surface and Volume Properties
Accessible surface: 708.414	Positive charged surface: 427.997	Negative charged surface: 280.418	Volume: 419.25
Hydrophobic surface: 624.444	Hydrophilic surface: 83.97

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.