MMsINC Database Search


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

MMsINC code: MMs01691822

Type: Tautomer
Formula: C₂₁H₂₅N₃

SMILES:

[nH]1cc(c2c1cccc2)CNC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C21H25N3/c1-2-6-17(7-3-1)16-24-12-10-19(11-13-24)22-14-18-15-23-21-9-5-4-8-20(18)21/h1-9,15,19,22-23H,10-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7633 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -3.63345	SlogP: 4.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0473041	Sterimol/B1: 2.99024	Sterimol/B2: 3.43833	Sterimol/B3: 3.98675
Sterimol/B4: 6.11341	Sterimol/L: 18.663

Surface and Volume Properties
Accessible surface: 615.422	Positive charged surface: 407.539	Negative charged surface: 202.846	Volume: 339.25
Hydrophobic surface: 544.505	Hydrophilic surface: 70.917

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01691821
ENAMINE-ZINC06650981