MMsINC Database Search


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MMsINC code: MMs02614932

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(NCCCN1CCc2c1cccc2)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H21N3O/c25-21(19-11-10-16-6-1-3-8-18(16)23-19)22-13-5-14-24-15-12-17-7-2-4-9-20(17)24/h1-4,6-11H,5,12-15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.921 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -4.37986	SlogP: 3.41737	Reactive groups: 0

Topological Properties
Globularity: 0.0415483	Sterimol/B1: 3.28187	Sterimol/B2: 3.51789	Sterimol/B3: 3.87181
Sterimol/B4: 6.30928	Sterimol/L: 18.0882

Surface and Volume Properties
Accessible surface: 618.274	Positive charged surface: 391.392	Negative charged surface: 221.346	Volume: 333.5
Hydrophobic surface: 532.182	Hydrophilic surface: 86.092

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.