MMsINC Database Search


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

MMsINC code: MMs02046157

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H18N6O/c1-13-6-8-15(9-7-13)20(27)25-24-18-17-11-23-26(19(17)22-12-21-18)16-5-3-4-14(2)10-16/h3-12H,1-2H3,(H,25,27)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.901 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -5.97921	SlogP: 3.18924	Reactive groups: 0

Topological Properties
Globularity: 0.00964509	Sterimol/B1: 3.10835	Sterimol/B2: 3.16646	Sterimol/B3: 3.66701
Sterimol/B4: 5.14013	Sterimol/L: 21.6313

Surface and Volume Properties
Accessible surface: 644.752	Positive charged surface: 387.78	Negative charged surface: 251.064	Volume: 341.375
Hydrophobic surface: 513.386	Hydrophilic surface: 131.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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.