MMsINC Database Search


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

MMsINC code: MMs01140587

Type: Neutral
Formula: C₂₁H₃₀ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(C)C)C(=O)CCCCCC)ccc1

InChI:

InChI=1/C21H30ClN3O3/c1-4-5-6-7-11-19(26)24(16(2)3)14-20(27)23-13-21(28)25(15-23)18-10-8-9-17(22)12-18/h8-10,12,16H,4-7,11,13-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1132 kcal/mol

Physical Properties
Molecular Weight: 407.942 g/mol	logS: -5.1272	SlogP: 3.6801	Reactive groups: 0

Topological Properties
Globularity: 0.0532748	Sterimol/B1: 2.8061	Sterimol/B2: 3.79417	Sterimol/B3: 5.14677
Sterimol/B4: 8.81989	Sterimol/L: 21.8679

Surface and Volume Properties
Accessible surface: 723.412	Positive charged surface: 459.273	Negative charged surface: 264.139	Volume: 401.375
Hydrophobic surface: 572.424	Hydrophilic surface: 150.988

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.