MMsINC Database Search


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

MMsINC code: MMs01420736

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O(CCC(=O)N1CCN(CC1)c1ncccn1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H28N4O2/c1-21(2,3)17-5-7-18(8-6-17)27-16-9-19(26)24-12-14-25(15-13-24)20-22-10-4-11-23-20/h4-8,10-11H,9,12-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.589 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -4.77853	SlogP: 2.8918	Reactive groups: 0

Topological Properties
Globularity: 0.0359518	Sterimol/B1: 2.32892	Sterimol/B2: 3.65249	Sterimol/B3: 4.76429
Sterimol/B4: 5.51555	Sterimol/L: 21.8701

Surface and Volume Properties
Accessible surface: 677.355	Positive charged surface: 510.12	Negative charged surface: 167.235	Volume: 372
Hydrophobic surface: 556.3	Hydrophilic surface: 121.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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.