MMsINC Database Search


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

MMsINC code: MMs00855615

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NC(C(C)C)C(=O)Nc1nc(ccc1)C)c1ccccc1

InChI:

InChI=1/C18H21N3O2/c1-12(2)16(21-17(22)14-9-5-4-6-10-14)18(23)20-15-11-7-8-13(3)19-15/h4-12,16H,1-3H3,(H,21,22)(H,19,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6377 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.6247	SlogP: 2.78312	Reactive groups: 0

Topological Properties
Globularity: 0.0840453	Sterimol/B1: 2.39891	Sterimol/B2: 3.88191	Sterimol/B3: 5.60222
Sterimol/B4: 5.9875	Sterimol/L: 17.6294

Surface and Volume Properties
Accessible surface: 577.034	Positive charged surface: 340.712	Negative charged surface: 236.322	Volume: 312.625
Hydrophobic surface: 462.318	Hydrophilic surface: 114.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.