MMsINC Database Search


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MMsINC code: MMs01232936

Type: Neutral
Formula: C₂₃H₂₀N₂O

SMILES:

Oc1c2ncccc2ccc1C(Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C23H20N2O/c1-16-9-12-19(13-10-16)25-21(17-6-3-2-4-7-17)20-14-11-18-8-5-15-24-22(18)23(20)26/h2-15,21,25-26H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.504 kcal/mol

Physical Properties
Molecular Weight: 340.426 g/mol	logS: -5.41765	SlogP: 5.54582	Reactive groups: 0

Topological Properties
Globularity: 0.149745	Sterimol/B1: 2.43691	Sterimol/B2: 3.3573	Sterimol/B3: 5.03078
Sterimol/B4: 8.2578	Sterimol/L: 17.1821

Surface and Volume Properties
Accessible surface: 608.461	Positive charged surface: 363.942	Negative charged surface: 239.349	Volume: 343.625
Hydrophobic surface: 552.257	Hydrophilic surface: 56.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.