MMsINC Database Search


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MMsINC code: MMs01060150

Type: Neutral
Formula: C₂₃H₂₇ClN₂O

SMILES:

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

InChI:

InChI=1/C23H27ClN2O/c1-15(2)11-12-25-23(27)19-7-10-22-21(13-19)16(3)17(4)26(22)14-18-5-8-20(24)9-6-18/h5-10,13,15H,11-12,14H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6814 kcal/mol

Physical Properties
Molecular Weight: 382.935 g/mol	logS: -6.25039	SlogP: 6.00214	Reactive groups: 0

Topological Properties
Globularity: 0.03956	Sterimol/B1: 2.28327	Sterimol/B2: 3.58724	Sterimol/B3: 4.68107
Sterimol/B4: 10.3333	Sterimol/L: 18.7824

Surface and Volume Properties
Accessible surface: 684.081	Positive charged surface: 391.762	Negative charged surface: 286.513	Volume: 389.125
Hydrophobic surface: 586.364	Hydrophilic surface: 97.717

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.