MMsINC Database Search


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MMsINC code: MMs01000443

Type: Neutral
Formula: C₂₀H₁₉N₃

SMILES:

n12nc(cc1-c1c(NC2\C=C/c2ccccc2)c(ccc1)C)C

InChI:

InChI=1/C20H19N3/c1-14-7-6-10-17-18-13-15(2)22-23(18)19(21-20(14)17)12-11-16-8-4-3-5-9-16/h3-13,19,21H,1-2H3/b12-11-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.662 kcal/mol

Physical Properties
Molecular Weight: 301.393 g/mol	logS: -4.68372	SlogP: 4.89994	Reactive groups: 0

Topological Properties
Globularity: 0.116316	Sterimol/B1: 2.29564	Sterimol/B2: 3.29416	Sterimol/B3: 4.73633
Sterimol/B4: 10.5135	Sterimol/L: 14.5568

Surface and Volume Properties
Accessible surface: 561.462	Positive charged surface: 327.747	Negative charged surface: 233.715	Volume: 310.375
Hydrophobic surface: 516.935	Hydrophilic surface: 44.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.