MMsINC Database Search


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

MMsINC code: MMs00545972

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCCCC2)cc1NC(C)c1ccccc1

InChI:

InChI=1/C19H23N3O2/c1-15(16-8-4-2-5-9-16)20-18-14-17(10-11-19(18)22(23)24)21-12-6-3-7-13-21/h2,4-5,8-11,14-15,20H,3,6-7,12-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.704 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.74824	SlogP: 4.8537	Reactive groups: 0

Topological Properties
Globularity: 0.065066	Sterimol/B1: 2.10241	Sterimol/B2: 3.60413	Sterimol/B3: 5.16819
Sterimol/B4: 7.43919	Sterimol/L: 16.3261

Surface and Volume Properties
Accessible surface: 576.5	Positive charged surface: 347.331	Negative charged surface: 229.169	Volume: 322.875
Hydrophobic surface: 473.766	Hydrophilic surface: 102.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.