MMsINC Database Search


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MMsINC code: MMs01655215

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C22H21N3O/c26-22(13-12-19-11-10-18-6-4-5-9-21(18)23-19)25-16-14-24(15-17-25)20-7-2-1-3-8-20/h1-13H,14-17H2/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.655 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.54289	SlogP: 3.5968	Reactive groups: 0

Topological Properties
Globularity: 0.0369718	Sterimol/B1: 2.59284	Sterimol/B2: 3.38701	Sterimol/B3: 4.87992
Sterimol/B4: 7.13908	Sterimol/L: 18.4146

Surface and Volume Properties
Accessible surface: 624.237	Positive charged surface: 373.865	Negative charged surface: 245.178	Volume: 346
Hydrophobic surface: 559.813	Hydrophilic surface: 64.424

Pharmacophoric Properties
Hydrogen bond donors: 0	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.