MMsINC Database Search


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MMsINC code: MMs00499568

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1c2c(ccc1-c1cc3cc(ccc3nc1)C)c(N)c(cc2)C

InChI:

InChI=1/C20H17N3/c1-12-3-6-17-14(9-12)10-15(11-22-17)18-8-5-16-19(23-18)7-4-13(2)20(16)21/h3-11H,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.04 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -5.31241	SlogP: 4.64904	Reactive groups: 0

Topological Properties
Globularity: 0.00378398	Sterimol/B1: 2.10322	Sterimol/B2: 2.5122	Sterimol/B3: 2.58258
Sterimol/B4: 6.55959	Sterimol/L: 17.3554

Surface and Volume Properties
Accessible surface: 545.912	Positive charged surface: 320.829	Negative charged surface: 209.426	Volume: 300.75
Hydrophobic surface: 463.591	Hydrophilic surface: 82.321

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.