MMsINC Database Search


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MMsINC code: MMs02164067

Type: Neutral
Formula: C₂₅H₃₁NO₂

SMILES:

O(\N=C(/C)\c1cc(cc2c1CCC2(C)C)C(C)(C)C)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C25H31NO2/c1-16-8-10-18(11-9-16)23(27)28-26-17(2)21-14-19(24(3,4)5)15-22-20(21)12-13-25(22,6)7/h8-11,14-15H,12-13H2,1-7H3/b26-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.344 kcal/mol

Physical Properties
Molecular Weight: 377.528 g/mol	logS: -8.87334	SlogP: 6.09729	Reactive groups: 0

Topological Properties
Globularity: 0.035244	Sterimol/B1: 3.61837	Sterimol/B2: 3.63025	Sterimol/B3: 4.95841
Sterimol/B4: 6.60856	Sterimol/L: 18.6703

Surface and Volume Properties
Accessible surface: 686.414	Positive charged surface: 445.832	Negative charged surface: 240.582	Volume: 403.375
Hydrophobic surface: 557.092	Hydrophilic surface: 129.322

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.