MMsINC Database Search


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

MMsINC code: MMs01177140

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(N(Cc1ccncc1)CCc1ccccc1)c1cccnc1

InChI:

InChI=1/C20H19N3O/c24-20(19-7-4-11-22-15-19)23(16-18-8-12-21-13-9-18)14-10-17-5-2-1-3-6-17/h1-9,11-13,15H,10,14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.623 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -2.50601	SlogP: 3.62807	Reactive groups: 0

Topological Properties
Globularity: 0.103258	Sterimol/B1: 2.86941	Sterimol/B2: 3.44489	Sterimol/B3: 4.35799
Sterimol/B4: 9.06118	Sterimol/L: 14.6751

Surface and Volume Properties
Accessible surface: 558.336	Positive charged surface: 366.441	Negative charged surface: 191.896	Volume: 318.25
Hydrophobic surface: 504.257	Hydrophilic surface: 54.079

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: no related molecules available.