MMsINC Database Search


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MMsINC code: MMs01310770

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C25H25NO3/c1-18(2)22-10-6-7-11-23(22)26-24(27)17-29-25(28)16-19-12-14-21(15-13-19)20-8-4-3-5-9-20/h3-15,18H,16-17H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.229 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -7.4418	SlogP: 5.20137	Reactive groups: 1

Topological Properties
Globularity: 0.0342505	Sterimol/B1: 2.4069	Sterimol/B2: 2.68271	Sterimol/B3: 5.30874
Sterimol/B4: 7.31584	Sterimol/L: 22.3134

Surface and Volume Properties
Accessible surface: 720.072	Positive charged surface: 420.111	Negative charged surface: 286.8	Volume: 393
Hydrophobic surface: 610.402	Hydrophilic surface: 109.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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.