MMsINC Database Search


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MMsINC code: MMs02119126

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(c1ccc(N2CCc3c2c2c(nc3C)c(OC)ccc2)cc1)c1ccccc1

InChI:

InChI=1/C25H22N2O2/c1-17-21-15-16-27(25(21)22-9-6-10-23(28-2)24(22)26-17)18-11-13-20(14-12-18)29-19-7-4-3-5-8-19/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.824 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.05504	SlogP: 6.03829	Reactive groups: 0

Topological Properties
Globularity: 0.032869	Sterimol/B1: 2.55642	Sterimol/B2: 3.31828	Sterimol/B3: 4.02565
Sterimol/B4: 8.3237	Sterimol/L: 18.5851

Surface and Volume Properties
Accessible surface: 661.777	Positive charged surface: 446.195	Negative charged surface: 210.199	Volume: 377.375
Hydrophobic surface: 629.033	Hydrophilic surface: 32.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.