MMsINC Database Search


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MMsINC code: MMs01177838

Type: Neutral
Formula: C₂₂H₃₀ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(CC2CC2)C(=O)C(CC)CC)c1C

InChI:

InChI=1/C22H30ClN3O3/c1-4-17(5-2)22(29)24(11-16-9-10-16)12-20(27)25-13-21(28)26(14-25)19-8-6-7-18(23)15(19)3/h6-8,16-17H,4-5,9-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.382 kcal/mol

Physical Properties
Molecular Weight: 419.953 g/mol	logS: -4.43329	SlogP: 3.45592	Reactive groups: 0

Topological Properties
Globularity: 0.0714956	Sterimol/B1: 3.06199	Sterimol/B2: 4.95439	Sterimol/B3: 5.05304
Sterimol/B4: 7.41753	Sterimol/L: 17.1474

Surface and Volume Properties
Accessible surface: 708.896	Positive charged surface: 416.842	Negative charged surface: 292.055	Volume: 410.625
Hydrophobic surface: 532.341	Hydrophilic surface: 176.555

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.