MMsINC Database Search


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MMsINC code: MMs00135059

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1c(c2cc(ccc2nc1Nc1ccc(cc1)C)C)-c1ccccc1

InChI:

InChI=1/C22H19N3/c1-15-8-11-18(12-9-15)23-22-24-20-13-10-16(2)14-19(20)21(25-22)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3515 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -7.6995	SlogP: 5.65724	Reactive groups: 0

Topological Properties
Globularity: 0.0320732	Sterimol/B1: 2.90057	Sterimol/B2: 2.92895	Sterimol/B3: 5.6602
Sterimol/B4: 5.94717	Sterimol/L: 16.9761

Surface and Volume Properties
Accessible surface: 596.622	Positive charged surface: 351.075	Negative charged surface: 238.641	Volume: 331.125
Hydrophobic surface: 545.542	Hydrophilic surface: 51.08

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.