MMsINC Database Search


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MMsINC code: MMs00091230

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCc1nc2c(n1CC(C)=C)cccc2)c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-15(2)14-23-18-11-7-6-10-17(18)22-19(23)12-13-21-20(24)16-8-4-3-5-9-16/h3-11H,1,12-14H2,2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1711 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.01909	SlogP: 3.85127	Reactive groups: 0

Topological Properties
Globularity: 0.0650217	Sterimol/B1: 2.40635	Sterimol/B2: 3.47427	Sterimol/B3: 3.95264
Sterimol/B4: 7.86535	Sterimol/L: 18.1439

Surface and Volume Properties
Accessible surface: 586.502	Positive charged surface: 345.095	Negative charged surface: 241.407	Volume: 326.875
Hydrophobic surface: 493.879	Hydrophilic surface: 92.623

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.