MMsINC Database Search


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

MMsINC code: MMs01468868

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

O=C(Nc1cc(ccc1)-c1n2CCCCCc2nn1)c1ncc(nc1)C

InChI:

InChI=1/C19H20N6O/c1-13-11-21-16(12-20-13)19(26)22-15-7-5-6-14(10-15)18-24-23-17-8-3-2-4-9-25(17)18/h5-7,10-12H,2-4,8-9H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.547 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -3.10407	SlogP: 3.28859	Reactive groups: 0

Topological Properties
Globularity: 0.0204911	Sterimol/B1: 3.14797	Sterimol/B2: 3.41094	Sterimol/B3: 3.43942
Sterimol/B4: 6.67256	Sterimol/L: 19.3745

Surface and Volume Properties
Accessible surface: 609.396	Positive charged surface: 419.49	Negative charged surface: 189.906	Volume: 330
Hydrophobic surface: 493.075	Hydrophilic surface: 116.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.