MMsINC Database Search


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MMsINC code: MMs01145051

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(CC(=O)NCc1c2c(ccnc2)c(cc1)-c1ccc(cc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.77 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.89577	SlogP: 5.17182	Reactive groups: 0

Topological Properties
Globularity: 0.0583237	Sterimol/B1: 2.89848	Sterimol/B2: 3.37017	Sterimol/B3: 5.90899
Sterimol/B4: 6.3801	Sterimol/L: 22.0423

Surface and Volume Properties
Accessible surface: 696.789	Positive charged surface: 419.241	Negative charged surface: 264.882	Volume: 384.625
Hydrophobic surface: 621.394	Hydrophilic surface: 75.395

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.