MMsINC Database Search


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MMsINC code: MMs02391335

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1c2c(cc(C)c(N)c2)c(c2c1cccc2)-c1ccc(N)cc1

InChI:

InChI=1/C20H17N3/c1-12-10-16-19(11-17(12)22)23-18-5-3-2-4-15(18)20(16)13-6-8-14(21)9-7-13/h2-11H,21-22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.517 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -5.84871	SlogP: 4.52782	Reactive groups: 0

Topological Properties
Globularity: 0.0627925	Sterimol/B1: 2.45456	Sterimol/B2: 3.24947	Sterimol/B3: 3.55939
Sterimol/B4: 10.0418	Sterimol/L: 13.3911

Surface and Volume Properties
Accessible surface: 535.969	Positive charged surface: 331.713	Negative charged surface: 194.746	Volume: 297.375
Hydrophobic surface: 396.999	Hydrophilic surface: 138.97

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.