MMsINC Database Search


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MMsINC code: MMs03170622

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(\N=C\c1cc2c3c(n(c2cc1)CC)cccc3)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C23H20N2O2/c1-3-25-21-7-5-4-6-19(21)20-14-17(10-13-22(20)25)15-24-27-23(26)18-11-8-16(2)9-12-18/h4-15H,3H2,1-2H3/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.998 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -6.51394	SlogP: 5.58012	Reactive groups: 0

Topological Properties
Globularity: 0.00730427	Sterimol/B1: 2.0532	Sterimol/B2: 2.43762	Sterimol/B3: 3.43845
Sterimol/B4: 8.30012	Sterimol/L: 20.955

Surface and Volume Properties
Accessible surface: 651.663	Positive charged surface: 373.584	Negative charged surface: 268.207	Volume: 356.25
Hydrophobic surface: 563.397	Hydrophilic surface: 88.266

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.