MMsINC Database Search


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

MMsINC code: MMs01025749

Type: Ionized
Formula: C₁₈H₂₂N₅O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C18H21N5O3/c24-16(19-6-8-21-9-11-26-12-10-21)13-23-17-14(3-1-5-20-17)22-7-2-4-15(22)18(23)25/h1-5,7H,6,8-13H2,(H,19,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0442 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -1.30806	SlogP: -1.1362	Reactive groups: 0

Topological Properties
Globularity: 0.0840711	Sterimol/B1: 2.48401	Sterimol/B2: 3.5635	Sterimol/B3: 3.98899
Sterimol/B4: 8.42657	Sterimol/L: 15.4772

Surface and Volume Properties
Accessible surface: 587.906	Positive charged surface: 425.811	Negative charged surface: 162.095	Volume: 336.75
Hydrophobic surface: 463.336	Hydrophilic surface: 124.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01025748
CHEMDIV-ZINC06797259