MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03102552

Type: Neutral
Formula: C₂₁H₂₉ClN₄O₄

SMILES:

Clc1ccc(N2CN(CC2=O)C(=O)CN(CCOC)C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C21H29ClN4O4/c1-30-12-11-24(21(29)23-17-5-3-2-4-6-17)13-19(27)25-14-20(28)26(15-25)18-9-7-16(22)8-10-18/h7-10,17H,2-6,11-15H2,1H3,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9106 kcal/mol

Physical Properties
Molecular Weight: 436.94 g/mol	logS: -3.65777	SlogP: 2.4634	Reactive groups: 0

Topological Properties
Globularity: 0.0434313	Sterimol/B1: 2.10332	Sterimol/B2: 3.50132	Sterimol/B3: 3.66301
Sterimol/B4: 9.85575	Sterimol/L: 21.1585

Surface and Volume Properties
Accessible surface: 728.624	Positive charged surface: 497.099	Negative charged surface: 231.525	Volume: 409.75
Hydrophobic surface: 626.502	Hydrophilic surface: 102.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.