MMsINC Database Search


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

MMsINC code: MMs00330906

Type: Neutral
Formula: C₁₈H₂₃N₅O₄

SMILES:

O(CC(O)Cn1c2c(nc1NC)N(C)C(=O)N(C)C2=O)c1ccc(cc1)C

InChI:

InChI=1/C18H23N5O4/c1-11-5-7-13(8-6-11)27-10-12(24)9-23-14-15(20-17(23)19-2)21(3)18(26)22(4)16(14)25/h5-8,12,24H,9-10H2,1-4H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5916 kcal/mol

Physical Properties
Molecular Weight: 373.413 g/mol	logS: -3.20263	SlogP: 1.58132	Reactive groups: 0

Topological Properties
Globularity: 0.0450413	Sterimol/B1: 3.29182	Sterimol/B2: 4.31403	Sterimol/B3: 5.30666
Sterimol/B4: 7.12319	Sterimol/L: 18.9187

Surface and Volume Properties
Accessible surface: 650.726	Positive charged surface: 493.359	Negative charged surface: 157.367	Volume: 351
Hydrophobic surface: 522.284	Hydrophilic surface: 128.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.