MMsINC Database Search


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

MMsINC code: MMs01074308

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(N1CCN(CC1)Cc1ccncc1)c1ccccc1

InChI:

InChI=1/C17H19N3O/c21-17(16-4-2-1-3-5-16)20-12-10-19(11-13-20)14-15-6-8-18-9-7-15/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3993 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -1.98151	SlogP: 2.306	Reactive groups: 0

Topological Properties
Globularity: 0.0906579	Sterimol/B1: 2.98913	Sterimol/B2: 3.27965	Sterimol/B3: 3.37417
Sterimol/B4: 6.8456	Sterimol/L: 14.8289

Surface and Volume Properties
Accessible surface: 529.707	Positive charged surface: 377.405	Negative charged surface: 152.302	Volume: 282.125
Hydrophobic surface: 471.234	Hydrophilic surface: 58.473

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01074309
CHEMSTAR-ZINC00273065