MMsINC Database Search


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

MMsINC code: MMs01178057

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(N(Cc1ncccc1)C1CCCCC1)c1ncc(nc1)C

InChI:

InChI=1/C18H22N4O/c1-14-11-21-17(12-20-14)18(23)22(16-8-3-2-4-9-16)13-15-7-5-6-10-19-15/h5-7,10-12,16H,2-4,8-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.757 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -1.50887	SlogP: 3.42152	Reactive groups: 0

Topological Properties
Globularity: 0.102238	Sterimol/B1: 2.64734	Sterimol/B2: 3.34852	Sterimol/B3: 3.76032
Sterimol/B4: 8.25754	Sterimol/L: 14.8535

Surface and Volume Properties
Accessible surface: 543.894	Positive charged surface: 415.297	Negative charged surface: 128.597	Volume: 311.625
Hydrophobic surface: 502.271	Hydrophilic surface: 41.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.