MMsINC Database Search


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MMsINC code: MMs02803226

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1cc(NCc2c3c(n(c2)Cc2ccccc2)cccc3)ccc1

InChI:

InChI=1/C21H19N3/c1-2-7-17(8-3-1)15-24-16-18(20-10-4-5-11-21(20)24)13-23-19-9-6-12-22-14-19/h1-12,14,16,23H,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2006 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -3.64291	SlogP: 5.2295	Reactive groups: 0

Topological Properties
Globularity: 0.0681136	Sterimol/B1: 2.18077	Sterimol/B2: 3.42402	Sterimol/B3: 4.87432
Sterimol/B4: 7.6517	Sterimol/L: 17.2284

Surface and Volume Properties
Accessible surface: 589.496	Positive charged surface: 364.555	Negative charged surface: 220.75	Volume: 326.25
Hydrophobic surface: 534.352	Hydrophilic surface: 55.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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.