MMsINC Database Search


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MMsINC code: MMs02707990

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1cc(n(c1C)-c1cccc(C)c1C)C

InChI:

InChI=1/C23H22N2O/c1-14-8-7-11-22(16(14)3)25-15(2)12-18(17(25)4)13-20-19-9-5-6-10-21(19)24-23(20)26/h5-13H,1-4H3,(H,24,26)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.7 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.41494	SlogP: 5.20368	Reactive groups: 0

Topological Properties
Globularity: 0.0733042	Sterimol/B1: 2.98649	Sterimol/B2: 3.08716	Sterimol/B3: 5.36838
Sterimol/B4: 6.14578	Sterimol/L: 18.3529

Surface and Volume Properties
Accessible surface: 607.946	Positive charged surface: 361.861	Negative charged surface: 246.085	Volume: 352.875
Hydrophobic surface: 543.855	Hydrophilic surface: 64.091

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.