MMsINC Database Search


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

MMsINC code: MMs01180093

Type: Neutral
Formula: C₁₉H₂₅N₃O

SMILES:

O=C(N(CC1CCCCC1)Cc1ccccc1)c1n(cnc1)C

InChI:

InChI=1/C19H25N3O/c1-21-15-20-12-18(21)19(23)22(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2,4-5,8-9,12,15,17H,3,6-7,10-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7712 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -4.01844	SlogP: 4.2684	Reactive groups: 0

Topological Properties
Globularity: 0.156073	Sterimol/B1: 2.4654	Sterimol/B2: 3.23142	Sterimol/B3: 4.19817
Sterimol/B4: 9.38256	Sterimol/L: 14.2385

Surface and Volume Properties
Accessible surface: 556.813	Positive charged surface: 408.128	Negative charged surface: 148.685	Volume: 322.875
Hydrophobic surface: 511.434	Hydrophilic surface: 45.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.