MMsINC Database Search


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MMsINC code: MMs01310848

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(C(=O)CC(c1ccccc1)c1ccccc1)CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C25H25NO3/c1-18-13-14-19(2)23(15-18)26-24(27)17-29-25(28)16-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,22H,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)=113.077 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -5.98328	SlogP: 5.00734	Reactive groups: 1

Topological Properties
Globularity: 0.0892842	Sterimol/B1: 2.38109	Sterimol/B2: 3.45416	Sterimol/B3: 6.03269
Sterimol/B4: 8.35145	Sterimol/L: 18.9199

Surface and Volume Properties
Accessible surface: 710.085	Positive charged surface: 429.327	Negative charged surface: 280.758	Volume: 389.5
Hydrophobic surface: 645.862	Hydrophilic surface: 64.223

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.