MMsINC Database Search


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

MMsINC code: MMs00588694

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c(nc2c(cccc2)c1NC1CCCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C21H23N3/c1-15-8-7-9-16(14-15)20-23-19-13-6-5-12-18(19)21(24-20)22-17-10-3-2-4-11-17/h5-9,12-14,17H,2-4,10-11H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.071 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -6.87286	SlogP: 5.34982	Reactive groups: 0

Topological Properties
Globularity: 0.0479179	Sterimol/B1: 3.39831	Sterimol/B2: 3.54736	Sterimol/B3: 4.0146
Sterimol/B4: 9.18621	Sterimol/L: 15.0146

Surface and Volume Properties
Accessible surface: 589.509	Positive charged surface: 375.089	Negative charged surface: 203.798	Volume: 331.875
Hydrophobic surface: 553.693	Hydrophilic surface: 35.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.