MMsINC Database Search


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

MMsINC code: MMs01735505

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O(C)c1cc(ccc1OC)CCNc1nc2nc(C)c(nc2n1C)C

InChI:

InChI=1/C18H23N5O2/c1-11-12(2)21-17-16(20-11)22-18(23(17)3)19-9-8-13-6-7-14(24-4)15(10-13)25-5/h6-7,10H,8-9H2,1-5H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6406 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -4.61154	SlogP: 3.01111	Reactive groups: 0

Topological Properties
Globularity: 0.0848997	Sterimol/B1: 2.17595	Sterimol/B2: 4.45372	Sterimol/B3: 5.16589
Sterimol/B4: 7.91151	Sterimol/L: 18.9421

Surface and Volume Properties
Accessible surface: 643.398	Positive charged surface: 508.408	Negative charged surface: 134.989	Volume: 336.5
Hydrophobic surface: 555.44	Hydrophilic surface: 87.958

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.