MMsINC Database Search


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MMsINC code: MMs01136219

Type: Neutral
Formula: C₂₅H₂₉ClN₂O₂

SMILES:

Clc1ccccc1-n1c(cc(C(=O)N(CCC)CCC)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C25H29ClN2O2/c1-5-15-27(16-6-2)25(29)21-17-24(19-11-13-20(30-4)14-12-19)28(18(21)3)23-10-8-7-9-22(23)26/h7-14,17H,5-6,15-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.717 kcal/mol

Physical Properties
Molecular Weight: 424.972 g/mol	logS: -6.13731	SlogP: 6.37692	Reactive groups: 0

Topological Properties
Globularity: 0.141736	Sterimol/B1: 3.63108	Sterimol/B2: 5.55235	Sterimol/B3: 6.9559
Sterimol/B4: 6.98202	Sterimol/L: 16.6708

Surface and Volume Properties
Accessible surface: 706.272	Positive charged surface: 446.239	Negative charged surface: 260.033	Volume: 425.5
Hydrophobic surface: 625.975	Hydrophilic surface: 80.297

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.