MMsINC Database Search


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MMsINC code: MMs02238822

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O(C)c1cc2[nH]c3c(CCN(Cc4ccccc4)C3=C)c2cc1

InChI:

InChI=1/C20H20N2O/c1-14-20-18(17-9-8-16(23-2)12-19(17)21-20)10-11-22(14)13-15-6-4-3-5-7-15/h3-9,12,21H,1,10-11,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7659 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.26308	SlogP: 4.47187	Reactive groups: 1

Topological Properties
Globularity: 0.166778	Sterimol/B1: 4.16202	Sterimol/B2: 4.29204	Sterimol/B3: 4.7568
Sterimol/B4: 6.01951	Sterimol/L: 15.1593

Surface and Volume Properties
Accessible surface: 558.832	Positive charged surface: 373.52	Negative charged surface: 179.501	Volume: 314.625
Hydrophobic surface: 486.218	Hydrophilic surface: 72.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.