MMsINC Database Search


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MMsINC code: MMs01764201

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1)c1ccc(cc1C)C)cccc2

InChI:

InChI=1/C25H22N2O2/c1-17-12-13-23(18(2)14-17)27(25(29)19-8-4-3-5-9-19)16-21-15-20-10-6-7-11-22(20)26-24(21)28/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)=123.909 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.51751	SlogP: 4.98594	Reactive groups: 0

Topological Properties
Globularity: 0.19366	Sterimol/B1: 2.50841	Sterimol/B2: 2.52811	Sterimol/B3: 6.25723
Sterimol/B4: 9.24535	Sterimol/L: 15.3052

Surface and Volume Properties
Accessible surface: 628.715	Positive charged surface: 376.037	Negative charged surface: 252.678	Volume: 378.5
Hydrophobic surface: 555.365	Hydrophilic surface: 73.35

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.