MMsINC Database Search


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

MMsINC code: MMs00130849

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)Nc1cc(C)c(cc1)C)CC)C

InChI:

InChI=1/C20H21N3O2/c1-5-23-11-17(18(24)16-9-7-14(4)21-19(16)23)20(25)22-15-8-6-12(2)13(3)10-15/h6-11H,5H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6823 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.68619	SlogP: 3.55206	Reactive groups: 1

Topological Properties
Globularity: 0.0260517	Sterimol/B1: 2.04207	Sterimol/B2: 2.35392	Sterimol/B3: 4.22951
Sterimol/B4: 7.76073	Sterimol/L: 18.0278

Surface and Volume Properties
Accessible surface: 612.852	Positive charged surface: 389.683	Negative charged surface: 223.169	Volume: 331.5
Hydrophobic surface: 507.457	Hydrophilic surface: 105.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.