MMsINC Database Search


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MMsINC code: MMs01066854

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C(N1CCC(=CC1)c1ccccc1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C21H19N3O/c25-21(20-15-19(22-23-20)18-9-5-2-6-10-18)24-13-11-17(12-14-24)16-7-3-1-4-8-16/h1-11,15H,12-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.72323	SlogP: 4.0062	Reactive groups: 0

Topological Properties
Globularity: 0.078883	Sterimol/B1: 2.83794	Sterimol/B2: 3.4761	Sterimol/B3: 4.34262
Sterimol/B4: 6.13494	Sterimol/L: 18.7752

Surface and Volume Properties
Accessible surface: 602.444	Positive charged surface: 352.956	Negative charged surface: 249.487	Volume: 328.125
Hydrophobic surface: 505.311	Hydrophilic surface: 97.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.