MMsINC Database Search


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MMsINC code: MMs02784224

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

O=C1CC(CC(=O)C1=Cc1cn(nc1-c1ccc(cc1)C)-c1ccccc1)(C)C

InChI:

InChI=1/C25H24N2O2/c1-17-9-11-18(12-10-17)24-19(16-27(26-24)20-7-5-4-6-8-20)13-21-22(28)14-25(2,3)15-23(21)29/h4-13,16H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.3 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -6.70445	SlogP: 5.18932	Reactive groups: 1

Topological Properties
Globularity: 0.0486674	Sterimol/B1: 2.63688	Sterimol/B2: 3.36454	Sterimol/B3: 3.56305
Sterimol/B4: 11.7976	Sterimol/L: 16.4285

Surface and Volume Properties
Accessible surface: 666.775	Positive charged surface: 361.51	Negative charged surface: 305.265	Volume: 386.5
Hydrophobic surface: 553.361	Hydrophilic surface: 113.414

Pharmacophoric Properties
Hydrogen bond donors: 0	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.