MMsINC Database Search


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MMsINC code: MMs00761272

Type: Neutral
Formula: C₂₃H₁₉N₃

SMILES:

[nH]1cc(c2c1cccc2)CCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C23H19N3/c1-4-10-20-17(7-1)16(15-25-20)13-14-24-23-18-8-2-5-11-21(18)26-22-12-6-3-9-19(22)23/h1-12,15,25H,13-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.989 kcal/mol

Physical Properties
Molecular Weight: 337.426 g/mol	logS: -5.73583	SlogP: 5.52387	Reactive groups: 0

Topological Properties
Globularity: 0.0878973	Sterimol/B1: 2.7669	Sterimol/B2: 4.30032	Sterimol/B3: 4.56495
Sterimol/B4: 7.76151	Sterimol/L: 14.9091

Surface and Volume Properties
Accessible surface: 600.595	Positive charged surface: 342.5	Negative charged surface: 245.079	Volume: 341.25
Hydrophobic surface: 509.361	Hydrophilic surface: 91.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.