MMsINC Database Search


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

MMsINC code: MMs01754999

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O1C(CN(CC1C)c1nc(nc2c1cccc2)-c1ccccc1O)C

InChI:

InChI=1/C20H21N3O2/c1-13-11-23(12-14(2)25-13)20-15-7-3-5-9-17(15)21-19(22-20)16-8-4-6-10-18(16)24/h3-10,13-14,24H,11-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.288 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.6427	SlogP: 3.616	Reactive groups: 0

Topological Properties
Globularity: 0.117245	Sterimol/B1: 2.45302	Sterimol/B2: 5.46213	Sterimol/B3: 5.91409
Sterimol/B4: 7.19425	Sterimol/L: 14.7191

Surface and Volume Properties
Accessible surface: 586.928	Positive charged surface: 371.001	Negative charged surface: 205.393	Volume: 327.625
Hydrophobic surface: 468.697	Hydrophilic surface: 118.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.