MMsINC Database Search


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

MMsINC code: MMs01138018

Type: Neutral
Formula: C₂₁H₃₃N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)CC(C)C)cc1)CCCCC

InChI:

InChI=1/C21H33N3O2/c1-4-5-6-7-21(26)24-14-12-23(13-15-24)19-10-8-18(9-11-19)22-20(25)16-17(2)3/h8-11,17H,4-7,12-16H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.784 kcal/mol

Physical Properties
Molecular Weight: 359.514 g/mol	logS: -4.72416	SlogP: 3.9001	Reactive groups: 0

Topological Properties
Globularity: 0.0293025	Sterimol/B1: 2.28488	Sterimol/B2: 3.11945	Sterimol/B3: 4.37098
Sterimol/B4: 6.75107	Sterimol/L: 23.7599

Surface and Volume Properties
Accessible surface: 698.509	Positive charged surface: 528.371	Negative charged surface: 170.138	Volume: 380.625
Hydrophobic surface: 558.656	Hydrophilic surface: 139.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.