MMsINC Database Search


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MMsINC code: MMs01038396

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

o1c2c(cc(C)c(c2)C)c(C)c1C(=O)N(Cc1ccc(cc1)C)Cc1occc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7314 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -7.89287	SlogP: 6.63488	Reactive groups: 0

Topological Properties
Globularity: 0.110297	Sterimol/B1: 2.62383	Sterimol/B2: 2.71431	Sterimol/B3: 6.03552
Sterimol/B4: 9.6587	Sterimol/L: 17.7494

Surface and Volume Properties
Accessible surface: 679.988	Positive charged surface: 393.994	Negative charged surface: 280.325	Volume: 391.25
Hydrophobic surface: 642.722	Hydrophilic surface: 37.266

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.