MMsINC Database Search


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

MMsINC code: MMs01835915

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(NCCCC)c1c2nc3c(nc2n(CC=C)c1N)cccc3

InChI:

InChI=1/C18H21N5O/c1-3-5-10-20-18(24)14-15-17(23(11-4-2)16(14)19)22-13-9-7-6-8-12(13)21-15/h4,6-9H,2-3,5,10-11,19H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0922 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -4.26511	SlogP: 3.149	Reactive groups: 0

Topological Properties
Globularity: 0.0744568	Sterimol/B1: 2.63629	Sterimol/B2: 5.57667	Sterimol/B3: 6.02119
Sterimol/B4: 7.55431	Sterimol/L: 16.5528

Surface and Volume Properties
Accessible surface: 621.547	Positive charged surface: 404.059	Negative charged surface: 217.489	Volume: 321.125
Hydrophobic surface: 418.508	Hydrophilic surface: 203.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.