MMsINC Database Search


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

MMsINC code: MMs02711694

Type: Neutral
Formula: C₁₈H₂₅N₅O₄

SMILES:

O(C)c1cc2c(nc(nc2N)N2CCN(CC2)C(=O)CC(O)C)cc1OC

InChI:

InChI=1/C18H25N5O4/c1-11(24)8-16(25)22-4-6-23(7-5-22)18-20-13-10-15(27-3)14(26-2)9-12(13)17(19)21-18/h9-11,24H,4-8H2,1-3H3,(H2,19,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.09 kcal/mol

Physical Properties
Molecular Weight: 375.429 g/mol	logS: -3.01848	SlogP: 0.6487	Reactive groups: 0

Topological Properties
Globularity: 0.0471869	Sterimol/B1: 2.33114	Sterimol/B2: 4.7206	Sterimol/B3: 5.57093
Sterimol/B4: 6.5508	Sterimol/L: 19.6134

Surface and Volume Properties
Accessible surface: 655.11	Positive charged surface: 534.959	Negative charged surface: 115.442	Volume: 349.5
Hydrophobic surface: 440.627	Hydrophilic surface: 214.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.