MMsINC Database Search


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

MMsINC code: MMs00733248

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)C(CCC)C

InChI:

InChI=1/C19H21N3O/c1-3-6-13(2)19(23)20-15-11-9-14(10-12-15)18-21-16-7-4-5-8-17(16)22-18/h4-5,7-13H,3,6H2,1-2H3,(H,20,23)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3396 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -6.13367	SlogP: 4.6046	Reactive groups: 0

Topological Properties
Globularity: 0.0216388	Sterimol/B1: 2.49221	Sterimol/B2: 2.64634	Sterimol/B3: 4.3421
Sterimol/B4: 6.07498	Sterimol/L: 20.5139

Surface and Volume Properties
Accessible surface: 600.246	Positive charged surface: 376.308	Negative charged surface: 223.938	Volume: 312.5
Hydrophobic surface: 487.644	Hydrophilic surface: 112.602

Pharmacophoric Properties
Hydrogen bond donors: 3	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.