MMsINC Database Search


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MMsINC code: MMs00907756

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(NCc1ccccc1)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C25H22N2O/c1-17-12-13-20(14-18(17)2)24-15-22(21-10-6-7-11-23(21)27-24)25(28)26-16-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.443 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -7.23047	SlogP: 5.71504	Reactive groups: 0

Topological Properties
Globularity: 0.0386773	Sterimol/B1: 2.27835	Sterimol/B2: 3.67446	Sterimol/B3: 3.69088
Sterimol/B4: 12.0565	Sterimol/L: 15.5666

Surface and Volume Properties
Accessible surface: 659.222	Positive charged surface: 367.65	Negative charged surface: 281.531	Volume: 375.375
Hydrophobic surface: 605.294	Hydrophilic surface: 53.928

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.