MMsINC Database Search


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MMsINC code: MMs01178567

Type: Neutral
Formula: C₂₂H₃₀ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)CCC2CCCC2)CC)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9338 kcal/mol

Physical Properties
Molecular Weight: 419.953 g/mol	logS: -5.37364	SlogP: 3.60002	Reactive groups: 0

Topological Properties
Globularity: 0.0369491	Sterimol/B1: 2.3036	Sterimol/B2: 3.52624	Sterimol/B3: 3.85879
Sterimol/B4: 9.0803	Sterimol/L: 21.0092

Surface and Volume Properties
Accessible surface: 717.008	Positive charged surface: 460.947	Negative charged surface: 256.061	Volume: 409
Hydrophobic surface: 591.985	Hydrophilic surface: 125.023

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.