MMsINC Database Search


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MMsINC code: MMs00105755

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1c2c(c3c(cc2)cccc3)cnc1-c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H17N3/c1-23(2)16-10-7-15(8-11-16)20-21-13-18-17-6-4-3-5-14(17)9-12-19(18)22-20/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.355 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -6.62537	SlogP: 4.516	Reactive groups: 0

Topological Properties
Globularity: 0.00350666	Sterimol/B1: 2.37777	Sterimol/B2: 2.51333	Sterimol/B3: 2.75343
Sterimol/B4: 5.77821	Sterimol/L: 18.3637

Surface and Volume Properties
Accessible surface: 552.702	Positive charged surface: 358.501	Negative charged surface: 172.96	Volume: 304.5
Hydrophobic surface: 524.458	Hydrophilic surface: 28.244

Pharmacophoric Properties
Hydrogen bond donors: 0	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.