MMsINC Database Search


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MMsINC code: MMs01434619

Type: Neutral
Formula: C₂₆H₂₉NO

SMILES:

O=C(NCCc1ccc(cc1)C(C)C)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C26H29NO/c1-20(2)23-15-12-22(13-16-23)18-19-27-26(28)25-11-7-6-10-24(25)17-14-21-8-4-3-5-9-21/h3-13,15-16,20H,14,17-19H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2629 kcal/mol

Physical Properties
Molecular Weight: 371.524 g/mol	logS: -7.35604	SlogP: 5.56761	Reactive groups: 0

Topological Properties
Globularity: 0.032873	Sterimol/B1: 3.01582	Sterimol/B2: 4.32823	Sterimol/B3: 6.97672
Sterimol/B4: 7.26638	Sterimol/L: 18.2359

Surface and Volume Properties
Accessible surface: 717.516	Positive charged surface: 446.404	Negative charged surface: 271.113	Volume: 404.375
Hydrophobic surface: 660.89	Hydrophilic surface: 56.626

Pharmacophoric Properties
Hydrogen bond donors: 1	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.