MMsINC Database Search


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MMsINC code: MMs01160317

Type: Neutral
Formula: C₂₄H₂₇ClN₂O

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NCCCCCC)c1C)-c1ccccc1

InChI:

InChI=1/C24H27ClN2O/c1-3-4-5-11-16-26-24(28)20-17-23(19-12-7-6-8-13-19)27(18(20)2)22-15-10-9-14-21(22)25/h6-10,12-15,17H,3-5,11,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0476 kcal/mol

Physical Properties
Molecular Weight: 394.946 g/mol	logS: -7.2096	SlogP: 6.41622	Reactive groups: 0

Topological Properties
Globularity: 0.0269113	Sterimol/B1: 3.55714	Sterimol/B2: 4.81412	Sterimol/B3: 5.61949
Sterimol/B4: 6.07276	Sterimol/L: 20.9692

Surface and Volume Properties
Accessible surface: 710.595	Positive charged surface: 434.384	Negative charged surface: 276.211	Volume: 400.125
Hydrophobic surface: 645.611	Hydrophilic surface: 64.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.