MMsINC Database Search


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MMsINC code: MMs01181630

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O1c2c(CC1)cccc2C(=O)N(Cc1n(c2c(c1)cccc2)C)c1ccccc1

InChI:

InChI=1/C25H22N2O2/c1-26-21(16-19-8-5-6-13-23(19)26)17-27(20-10-3-2-4-11-20)25(28)22-12-7-9-18-14-15-29-24(18)22/h2-13,16H,14-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.012 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -5.58786	SlogP: 5.58577	Reactive groups: 0

Topological Properties
Globularity: 0.143044	Sterimol/B1: 4.00726	Sterimol/B2: 4.60904	Sterimol/B3: 4.64631
Sterimol/B4: 8.17767	Sterimol/L: 14.8817

Surface and Volume Properties
Accessible surface: 624.101	Positive charged surface: 407.452	Negative charged surface: 210.779	Volume: 378.625
Hydrophobic surface: 586.657	Hydrophilic surface: 37.444

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.