MMsINC Database Search


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MMsINC code: MMs01038398

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

o1c2c(cc(cc2)CC)c(C)c1C(=O)N(Cc1ccc(cc1)C)Cc1occc1

InChI:

InChI=1/C25H25NO3/c1-4-19-11-12-23-22(14-19)18(3)24(29-23)25(27)26(16-21-6-5-13-28-21)15-20-9-7-17(2)8-10-20/h5-14H,4,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5139 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -7.93417	SlogP: 6.58041	Reactive groups: 0

Topological Properties
Globularity: 0.118766	Sterimol/B1: 2.78798	Sterimol/B2: 3.17255	Sterimol/B3: 5.83281
Sterimol/B4: 10.2846	Sterimol/L: 17.4753

Surface and Volume Properties
Accessible surface: 684.131	Positive charged surface: 416.219	Negative charged surface: 261.729	Volume: 391.375
Hydrophobic surface: 630.093	Hydrophilic surface: 54.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.