MMsINC Database Search


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MMsINC code: MMs02395717

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1c2c(cc(C)c(N)c2)c(c2cc(C)c(N)cc12)-c1ccccc1

InChI:

InChI=1/C21H19N3/c1-12-8-15-19(10-17(12)22)24-20-11-18(23)13(2)9-16(20)21(15)14-6-4-3-5-7-14/h3-11H,22-23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.776 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -6.00918	SlogP: 4.83624	Reactive groups: 0

Topological Properties
Globularity: 0.0478451	Sterimol/B1: 3.31411	Sterimol/B2: 3.51149	Sterimol/B3: 5.37279
Sterimol/B4: 6.90625	Sterimol/L: 14.2974

Surface and Volume Properties
Accessible surface: 560.223	Positive charged surface: 348.478	Negative charged surface: 201.961	Volume: 317
Hydrophobic surface: 431.265	Hydrophilic surface: 128.958

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.