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MMsINC code: MMs01145089

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(CC(=O)NCc1c2c(ccnc2)c(cc1)-c1ccccc1C)c1ccccc1

InChI:

InChI=1/C25H22N2O2/c1-18-7-5-6-10-21(18)22-12-11-19(24-16-26-14-13-23(22)24)15-27-25(28)17-29-20-8-3-2-4-9-20/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)=115.866 kcal/mol

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

Topological Properties
Globularity: 0.0612042	Sterimol/B1: 2.52486	Sterimol/B2: 4.46398	Sterimol/B3: 5.1716
Sterimol/B4: 6.81277	Sterimol/L: 20.7787

Surface and Volume Properties
Accessible surface: 677.196	Positive charged surface: 411.819	Negative charged surface: 257.487	Volume: 383.125
Hydrophobic surface: 600.021	Hydrophilic surface: 77.175

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.