MMsINC Database Search


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MMsINC code: MMs01763688

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1)c1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C25H22N2O2/c1-17-12-13-22(14-18(17)2)27(25(29)19-8-4-3-5-9-19)16-21-15-20-10-6-7-11-23(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)=144.572 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.83096	SlogP: 4.98594	Reactive groups: 0

Topological Properties
Globularity: 0.145211	Sterimol/B1: 2.42299	Sterimol/B2: 2.99647	Sterimol/B3: 6.00563
Sterimol/B4: 9.0682	Sterimol/L: 15.594

Surface and Volume Properties
Accessible surface: 630.794	Positive charged surface: 380.261	Negative charged surface: 250.533	Volume: 378.625
Hydrophobic surface: 552.489	Hydrophilic surface: 78.305

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.