MMsINC Database Search


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MMsINC code: MMs01148379

Type: Neutral
Formula: C₂₄H₂₇ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCCC)-c1ccc(cc1)C

InChI:

InChI=1/C24H27ClN2O/c1-4-5-6-15-26-24(28)22-16-23(19-9-11-20(25)12-10-19)27(18(22)3)21-13-7-17(2)8-14-21/h7-14,16H,4-6,15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8697 kcal/mol

Physical Properties
Molecular Weight: 394.946 g/mol	logS: -7.1683	SlogP: 6.33454	Reactive groups: 0

Topological Properties
Globularity: 0.0246735	Sterimol/B1: 3.32412	Sterimol/B2: 3.55825	Sterimol/B3: 4.91664
Sterimol/B4: 7.81445	Sterimol/L: 20.63

Surface and Volume Properties
Accessible surface: 709.396	Positive charged surface: 427.587	Negative charged surface: 281.809	Volume: 402
Hydrophobic surface: 639.137	Hydrophilic surface: 70.259

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.