MMsINC Database Search


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MMsINC code: MMs01163181

Type: Neutral
Formula: C₂₄H₂₆ClN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)N1CCC(CC1)C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C24H26ClN3O/c1-16-10-12-27(13-11-16)24(29)23-15-21(19-9-8-17(2)18(3)14-19)26-28(23)22-7-5-4-6-20(22)25/h4-9,14-16H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.964 kcal/mol

Physical Properties
Molecular Weight: 407.945 g/mol	logS: -7.07853	SlogP: 5.68164	Reactive groups: 0

Topological Properties
Globularity: 0.0611355	Sterimol/B1: 3.32835	Sterimol/B2: 3.62786	Sterimol/B3: 3.75273
Sterimol/B4: 10.2264	Sterimol/L: 16.365

Surface and Volume Properties
Accessible surface: 682.822	Positive charged surface: 409.609	Negative charged surface: 273.214	Volume: 399.625
Hydrophobic surface: 626.233	Hydrophilic surface: 56.589

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: 1

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Ions/Tautomers related molecules: no related molecules available.