MMsINC Database Search


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MMsINC code: MMs00881655

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C1N(c2c(C=C1c1nc3c(cc1)cccc3)cccc2)CCCC

InChI:

InChI=1/C22H20N2O/c1-2-3-14-24-21-11-7-5-9-17(21)15-18(22(24)25)20-13-12-16-8-4-6-10-19(16)23-20/h4-13,15H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0422 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.67235	SlogP: 4.9221	Reactive groups: 0

Topological Properties
Globularity: 0.032599	Sterimol/B1: 2.12172	Sterimol/B2: 2.29545	Sterimol/B3: 4.2564
Sterimol/B4: 9.91934	Sterimol/L: 15.6872

Surface and Volume Properties
Accessible surface: 591.732	Positive charged surface: 349.285	Negative charged surface: 237.268	Volume: 331.375
Hydrophobic surface: 527.895	Hydrophilic surface: 63.837

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.