MMsINC Database Search


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

MMsINC code: MMs01130351

Type: Neutral
Formula: C₂₁H₃₁N₃O₃

SMILES:

O(CCNC(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCCCC1)C

InChI:

InChI=1/C21H31N3O3/c1-27-14-11-22-21(26)18-15-17(23-20(25)16-7-3-4-8-16)9-10-19(18)24-12-5-2-6-13-24/h9-10,15-16H,2-8,11-14H2,1H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.194 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -3.8966	SlogP: 3.1818	Reactive groups: 0

Topological Properties
Globularity: 0.0603262	Sterimol/B1: 2.31991	Sterimol/B2: 2.80254	Sterimol/B3: 4.46027
Sterimol/B4: 11.9589	Sterimol/L: 17.2156

Surface and Volume Properties
Accessible surface: 689.016	Positive charged surface: 561.917	Negative charged surface: 127.098	Volume: 378.625
Hydrophobic surface: 614.243	Hydrophilic surface: 74.773

Pharmacophoric Properties
Hydrogen bond donors: 2	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.