MMsINC Database Search


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

MMsINC code: MMs02797715

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(Nc1cc2nc(n(c2nc1C)Cc1ccccc1)C)NCC

InChI:

InChI=1/C18H21N5O/c1-4-19-18(24)22-15-10-16-17(20-12(15)2)23(13(3)21-16)11-14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H2,19,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7131 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -4.12161	SlogP: 3.50424	Reactive groups: 0

Topological Properties
Globularity: 0.0569437	Sterimol/B1: 3.17583	Sterimol/B2: 4.45503	Sterimol/B3: 4.99638
Sterimol/B4: 5.53434	Sterimol/L: 17.9147

Surface and Volume Properties
Accessible surface: 600.144	Positive charged surface: 404.332	Negative charged surface: 195.812	Volume: 321
Hydrophobic surface: 481.72	Hydrophilic surface: 118.424

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.