MMsINC Database Search


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MMsINC code: MMs01357676

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(Nc1ccc(N2CCCCC2)cc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H21N3O/c25-21(20-13-8-16-6-2-3-7-19(16)23-20)22-17-9-11-18(12-10-17)24-14-4-1-5-15-24/h2-3,6-13H,1,4-5,14-15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.232 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -4.77789	SlogP: 4.4774	Reactive groups: 0

Topological Properties
Globularity: 0.0203005	Sterimol/B1: 2.97261	Sterimol/B2: 3.49141	Sterimol/B3: 3.49163
Sterimol/B4: 5.14138	Sterimol/L: 20.2682

Surface and Volume Properties
Accessible surface: 600.516	Positive charged surface: 383.662	Negative charged surface: 211.646	Volume: 330.25
Hydrophobic surface: 526.724	Hydrophilic surface: 73.792

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.