MMsINC Database Search


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

MMsINC code: MMs01158893

Type: Neutral
Formula: C₂₁H₃₈N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CCCC)C(=O)NCCCC

InChI:

InChI=1/C21H38N4O2/c1-6-8-12-22-21(27)24(14-9-7-2)17-20(26)25(15-18(3)4)16-19-11-10-13-23(19)5/h10-11,13,18H,6-9,12,14-17H2,1-5H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7258 kcal/mol

Physical Properties
Molecular Weight: 378.561 g/mol	logS: -2.64212	SlogP: 4.2471	Reactive groups: 0

Topological Properties
Globularity: 0.215529	Sterimol/B1: 3.89455	Sterimol/B2: 4.23892	Sterimol/B3: 6.70069
Sterimol/B4: 8.02099	Sterimol/L: 17.7568

Surface and Volume Properties
Accessible surface: 730.731	Positive charged surface: 541.502	Negative charged surface: 189.229	Volume: 412.625
Hydrophobic surface: 580.526	Hydrophilic surface: 150.205

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.