MMsINC Database Search


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

MMsINC code: MMs01135140

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCCC)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-2-3-14-21-20(24)19-15-18(16-10-6-4-7-11-16)22-23(19)17-12-8-5-9-13-17/h4-13,15H,2-3,14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7283 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.27722	SlogP: 4.0692	Reactive groups: 0

Topological Properties
Globularity: 0.0262268	Sterimol/B1: 2.84841	Sterimol/B2: 3.00515	Sterimol/B3: 4.4349
Sterimol/B4: 10.1232	Sterimol/L: 17.2936

Surface and Volume Properties
Accessible surface: 626.509	Positive charged surface: 378.939	Negative charged surface: 247.57	Volume: 330.375
Hydrophobic surface: 552.627	Hydrophilic surface: 73.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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.