MMsINC Database Search


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MMsINC code: MMs01132872

Type: Neutral
Formula: C₂₂H₂₃ClN₂O

SMILES:

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

InChI:

InChI=1/C22H23ClN2O/c1-3-4-14-24-22(26)18-15-21(17-10-6-5-7-11-17)25(16(18)2)20-13-9-8-12-19(20)23/h5-13,15H,3-4,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1224 kcal/mol

Physical Properties
Molecular Weight: 366.892 g/mol	logS: -6.17916	SlogP: 5.63602	Reactive groups: 0

Topological Properties
Globularity: 0.0390434	Sterimol/B1: 3.53943	Sterimol/B2: 4.8316	Sterimol/B3: 5.69285
Sterimol/B4: 5.94932	Sterimol/L: 18.4123

Surface and Volume Properties
Accessible surface: 648.647	Positive charged surface: 379.052	Negative charged surface: 269.594	Volume: 365.125
Hydrophobic surface: 581.674	Hydrophilic surface: 66.973

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.