MMsINC Database Search


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

MMsINC code: MMs01154394

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O=C(N1CCN(CC1)CC)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C23H26N4O/c1-3-25-12-14-26(15-13-25)23(28)22-17-21(19-9-5-4-6-10-19)24-27(22)20-11-7-8-18(2)16-20/h4-11,16-17H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.751 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -4.97489	SlogP: 3.62542	Reactive groups: 0

Topological Properties
Globularity: 0.125806	Sterimol/B1: 2.97214	Sterimol/B2: 5.17687	Sterimol/B3: 7.47345
Sterimol/B4: 7.56763	Sterimol/L: 14.9082

Surface and Volume Properties
Accessible surface: 676.831	Positive charged surface: 453.057	Negative charged surface: 223.773	Volume: 381.5
Hydrophobic surface: 619.028	Hydrophilic surface: 57.803

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

MMs01154395
COMGENEX-ZINC04711749