MMsINC Database Search


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MMsINC code: MMs03650103

Type: Neutral
Formula: C₂₁H₃₁ClN₂O₂

SMILES:

Clc1cc(C)c(OCC(=O)NN=C2CCCCCCCCCCC2)cc1

InChI:

InChI=1/C21H31ClN2O2/c1-17-15-18(22)13-14-20(17)26-16-21(25)24-23-19-11-9-7-5-3-2-4-6-8-10-12-19/h13-15H,2-12,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.766 kcal/mol

Physical Properties
Molecular Weight: 378.944 g/mol	logS: -6.96339	SlogP: 5.80412	Reactive groups: 0

Topological Properties
Globularity: 0.0984993	Sterimol/B1: 2.77792	Sterimol/B2: 3.38554	Sterimol/B3: 5.74069
Sterimol/B4: 7.11409	Sterimol/L: 18.6073

Surface and Volume Properties
Accessible surface: 666.54	Positive charged surface: 419.765	Negative charged surface: 246.775	Volume: 384
Hydrophobic surface: 613.432	Hydrophilic surface: 53.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.