MMsINC Database Search


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MMsINC code: MMs01177686

Type: Neutral
Formula: C₂₂H₃₀ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)C2CCCCC2)CCC)c1C

InChI:

InChI=1/C22H30ClN3O3/c1-3-12-24(22(29)17-8-5-4-6-9-17)13-20(27)25-14-21(28)26(15-25)19-11-7-10-18(23)16(19)2/h7,10-11,17H,3-6,8-9,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6469 kcal/mol

Physical Properties
Molecular Weight: 419.953 g/mol	logS: -4.74674	SlogP: 3.60002	Reactive groups: 0

Topological Properties
Globularity: 0.0652519	Sterimol/B1: 2.18157	Sterimol/B2: 3.33999	Sterimol/B3: 4.47481
Sterimol/B4: 10.9203	Sterimol/L: 16.8933

Surface and Volume Properties
Accessible surface: 692.727	Positive charged surface: 434.796	Negative charged surface: 257.93	Volume: 408.5
Hydrophobic surface: 580.522	Hydrophilic surface: 112.205

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.