MMsINC Database Search


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MMsINC code: MMs01177307

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(NCCc1ccccc1)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

InChI=1/C25H22N2O/c1-18-12-13-23-21(16-18)22(17-24(27-23)20-10-6-3-7-11-20)25(28)26-15-14-19-8-4-2-5-9-19/h2-13,16-17H,14-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.408 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.81802	SlogP: 5.18269	Reactive groups: 0

Topological Properties
Globularity: 0.0317698	Sterimol/B1: 2.08222	Sterimol/B2: 3.59113	Sterimol/B3: 3.68492
Sterimol/B4: 12.8897	Sterimol/L: 17.9803

Surface and Volume Properties
Accessible surface: 678.494	Positive charged surface: 378.398	Negative charged surface: 289.194	Volume: 375.5
Hydrophobic surface: 626.175	Hydrophilic surface: 52.319

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.