MMsINC Database Search


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MMsINC code: MMs02845438

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=CNC(c1cc2c3c(n(c2cc1)CC)cccc3)c1ccccc1

InChI:

InChI=1/C22H20N2O/c1-2-24-20-11-7-6-10-18(20)19-14-17(12-13-21(19)24)22(23-15-25)16-8-4-3-5-9-16/h3-15,22H,2H2,1H3,(H,23,25)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5031 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.55299	SlogP: 5.0117	Reactive groups: 0

Topological Properties
Globularity: 0.164964	Sterimol/B1: 2.31407	Sterimol/B2: 4.31876	Sterimol/B3: 5.65012
Sterimol/B4: 8.31069	Sterimol/L: 14.5792

Surface and Volume Properties
Accessible surface: 589.195	Positive charged surface: 344.855	Negative charged surface: 232.835	Volume: 335.5
Hydrophobic surface: 495.681	Hydrophilic surface: 93.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.