MMsINC Database Search


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MMsINC code: MMs00076615

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C(N(CC=C)CC=C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H20N2O/c1-3-14-24(15-4-2)22(25)19-16-21(17-10-6-5-7-11-17)23-20-13-9-8-12-18(19)20/h3-13,16H,1-2,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9621 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.4012	SlogP: 4.716	Reactive groups: 0

Topological Properties
Globularity: 0.178668	Sterimol/B1: 2.30537	Sterimol/B2: 6.16284	Sterimol/B3: 6.66013
Sterimol/B4: 6.84367	Sterimol/L: 14.3523

Surface and Volume Properties
Accessible surface: 591.951	Positive charged surface: 325.441	Negative charged surface: 259.831	Volume: 340.625
Hydrophobic surface: 464.474	Hydrophilic surface: 127.477

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.