MMsINC Database Search


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MMsINC code: MMs02808285

Type: Neutral
Formula: C₂₅H₂₈N₂O₂

SMILES:

O1C(CN(CC1C)C(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)CC)C

InChI:

InChI=1/C25H28N2O2/c1-5-19-7-9-20(10-8-19)24-13-22(21-12-16(2)6-11-23(21)26-24)25(28)27-14-17(3)29-18(4)15-27/h6-13,17-18H,5,14-15H2,1-4H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.658 kcal/mol

Physical Properties
Molecular Weight: 388.511 g/mol	logS: -6.8177	SlogP: 5.02199	Reactive groups: 0

Topological Properties
Globularity: 0.0788973	Sterimol/B1: 2.9654	Sterimol/B2: 5.03098	Sterimol/B3: 5.64753
Sterimol/B4: 8.07121	Sterimol/L: 17.432

Surface and Volume Properties
Accessible surface: 699.409	Positive charged surface: 449.113	Negative charged surface: 240.885	Volume: 398.125
Hydrophobic surface: 579.918	Hydrophilic surface: 119.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.