MMsINC Database Search


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MMsINC code: MMs03368862

Type: Neutral
Formula: C₂₅H₂₇NO₂

SMILES:

O(c1cc(ccc1C(C)C)C)c1ccc(cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C25H27NO2/c1-17(2)23-15-10-18(3)16-24(23)28-22-13-11-21(12-14-22)25(27)26-19(4)20-8-6-5-7-9-20/h5-17,19H,1-4H3,(H,26,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2 kcal/mol

Physical Properties
Molecular Weight: 373.496 g/mol	logS: -7.07366	SlogP: 6.49722	Reactive groups: 0

Topological Properties
Globularity: 0.0835653	Sterimol/B1: 2.40572	Sterimol/B2: 2.69811	Sterimol/B3: 6.29365
Sterimol/B4: 7.93454	Sterimol/L: 18.576

Surface and Volume Properties
Accessible surface: 706.914	Positive charged surface: 427.947	Negative charged surface: 278.966	Volume: 392.75
Hydrophobic surface: 615.084	Hydrophilic surface: 91.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.