MMsINC Database Search


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MMsINC code: MMs03012014

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(Nc1ccccc1-c1ccccc1)CNCc1ncccc1

InChI:

InChI=1/C20H19N3O/c24-20(15-21-14-17-10-6-7-13-22-17)23-19-12-5-4-11-18(19)16-8-2-1-3-9-16/h1-13,21H,14-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.978 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.44297	SlogP: 3.7433	Reactive groups: 0

Topological Properties
Globularity: 0.046615	Sterimol/B1: 2.53253	Sterimol/B2: 3.71262	Sterimol/B3: 3.90849
Sterimol/B4: 9.34276	Sterimol/L: 17.3866

Surface and Volume Properties
Accessible surface: 605.451	Positive charged surface: 374.106	Negative charged surface: 227.388	Volume: 322.375
Hydrophobic surface: 537.415	Hydrophilic surface: 68.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.