MMsINC Database Search


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

MMsINC code: MMs03110043

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

o1nc(C)c(-c2cc3c(ncnc3NCc3cc(ccc3)C)cc2)c1C

InChI:

InChI=1/C21H20N4O/c1-13-5-4-6-16(9-13)11-22-21-18-10-17(7-8-19(18)23-12-24-21)20-14(2)25-26-15(20)3/h4-10,12H,11H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2961 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.18347	SlogP: 5.08856	Reactive groups: 0

Topological Properties
Globularity: 0.171299	Sterimol/B1: 2.40035	Sterimol/B2: 3.75942	Sterimol/B3: 6.76384
Sterimol/B4: 8.57451	Sterimol/L: 14.6038

Surface and Volume Properties
Accessible surface: 633.092	Positive charged surface: 381.349	Negative charged surface: 247.107	Volume: 343.25
Hydrophobic surface: 526.032	Hydrophilic surface: 107.06

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.