MMsINC Database Search


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MMsINC code: MMs00650984

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.011 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.39448	SlogP: 4.88287	Reactive groups: 0

Topological Properties
Globularity: 0.0253625	Sterimol/B1: 2.59569	Sterimol/B2: 3.58389	Sterimol/B3: 3.70012
Sterimol/B4: 10.6294	Sterimol/L: 20.6028

Surface and Volume Properties
Accessible surface: 691.363	Positive charged surface: 409.639	Negative charged surface: 272.001	Volume: 382.875
Hydrophobic surface: 627.433	Hydrophilic surface: 63.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.