MMsINC Database Search


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MMsINC code: MMs00401271

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1C)C)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

InChI=1/C25H22N2O/c1-16-9-11-22(18(3)13-16)27-25(28)21-15-24(19-7-5-4-6-8-19)26-23-12-10-17(2)14-20(21)23/h4-15H,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.407 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -7.4469	SlogP: 6.07936	Reactive groups: 0

Topological Properties
Globularity: 0.0165798	Sterimol/B1: 2.72765	Sterimol/B2: 3.15056	Sterimol/B3: 6.09905
Sterimol/B4: 8.30204	Sterimol/L: 17.3106

Surface and Volume Properties
Accessible surface: 660.22	Positive charged surface: 368.897	Negative charged surface: 281.094	Volume: 375.375
Hydrophobic surface: 617.55	Hydrophilic surface: 42.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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.