MMsINC Database Search


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

MMsINC code: MMs03410497

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O(C)c1cc2nccc(N\N=C\c3ccc(N(CC)CC)cc3)c2cc1

InChI:

InChI=1/C21H24N4O/c1-4-25(5-2)17-8-6-16(7-9-17)15-23-24-20-12-13-22-21-14-18(26-3)10-11-19(20)21/h6-15H,4-5H2,1-3H3,(H,22,24)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.961 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.22766	SlogP: 4.5356	Reactive groups: 0

Topological Properties
Globularity: 0.0150785	Sterimol/B1: 2.09313	Sterimol/B2: 3.51177	Sterimol/B3: 4.45755
Sterimol/B4: 6.34813	Sterimol/L: 20.6401

Surface and Volume Properties
Accessible surface: 668.093	Positive charged surface: 463.106	Negative charged surface: 198.499	Volume: 356.625
Hydrophobic surface: 540.66	Hydrophilic surface: 127.433

Pharmacophoric Properties
Hydrogen bond donors: 1	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.