MMsINC Database Search


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MMsINC code: MMs00129368

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)CCn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C19H21N3O/c1-14-10-17-18(11-15(14)2)22(13-21-17)9-8-19(23)20-12-16-6-4-3-5-7-16/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9531 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.46882	SlogP: 3.89244	Reactive groups: 0

Topological Properties
Globularity: 0.0546189	Sterimol/B1: 2.49808	Sterimol/B2: 3.37035	Sterimol/B3: 4.67545
Sterimol/B4: 6.80407	Sterimol/L: 17.9586

Surface and Volume Properties
Accessible surface: 603.638	Positive charged surface: 385.241	Negative charged surface: 218.397	Volume: 317.625
Hydrophobic surface: 521.855	Hydrophilic surface: 81.783

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.