MMsINC Database Search


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MMsINC code: MMs02210677

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1c2c(cccc2)c(NNc2ccc(cc2)C)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.52 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -5.43006	SlogP: 5.13542	Reactive groups: 0

Topological Properties
Globularity: 0.0228855	Sterimol/B1: 2.52418	Sterimol/B2: 3.18573	Sterimol/B3: 5.38191
Sterimol/B4: 6.92549	Sterimol/L: 15.6966

Surface and Volume Properties
Accessible surface: 555.997	Positive charged surface: 301.99	Negative charged surface: 243.738	Volume: 301
Hydrophobic surface: 515.272	Hydrophilic surface: 40.725

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.