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MMsINC code: MMs01060137

Type: Neutral
Formula: C₂₅H₂₉ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NC2CCCCCC2)c(C)c1C

InChI:

InChI=1/C25H29ClN2O/c1-17-18(2)28(16-19-9-12-21(26)13-10-19)24-14-11-20(15-23(17)24)25(29)27-22-7-5-3-4-6-8-22/h9-15,22H,3-8,16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9722 kcal/mol

Physical Properties
Molecular Weight: 408.973 g/mol	logS: -6.67733	SlogP: 6.67884	Reactive groups: 0

Topological Properties
Globularity: 0.0451559	Sterimol/B1: 2.30895	Sterimol/B2: 3.31684	Sterimol/B3: 4.89516
Sterimol/B4: 10.0812	Sterimol/L: 18.6684

Surface and Volume Properties
Accessible surface: 696.127	Positive charged surface: 407.203	Negative charged surface: 283.119	Volume: 411.5
Hydrophobic surface: 647.907	Hydrophilic surface: 48.22

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.