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MMsINC code: MMs02583730

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

O(c1cc2c(NC(C)=C(CN(Cc3ccccc3)C)C2=O)cc1)c1ccccc1

InChI:

InChI=1/C25H24N2O2/c1-18-23(17-27(2)16-19-9-5-3-6-10-19)25(28)22-15-21(13-14-24(22)26-18)29-20-11-7-4-8-12-20/h3-15H,16-17H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.404 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -5.67191	SlogP: 5.7595	Reactive groups: 1

Topological Properties
Globularity: 0.0790943	Sterimol/B1: 2.35474	Sterimol/B2: 3.52838	Sterimol/B3: 4.48634
Sterimol/B4: 9.3233	Sterimol/L: 17.1355

Surface and Volume Properties
Accessible surface: 674.937	Positive charged surface: 409.108	Negative charged surface: 265.829	Volume: 385.5
Hydrophobic surface: 624.767	Hydrophilic surface: 50.17

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02583731
OTAVA-ZINC04422178