MMsINC Database Search


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MMsINC code: MMs00734119

Type: Neutral
Formula: C₂₄H₂₅NO

SMILES:

O=C(NCCCc1ccccc1)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C24H25NO/c26-24(25-19-9-14-20-10-3-1-4-11-20)23-16-8-7-15-22(23)18-17-21-12-5-2-6-13-21/h1-8,10-13,15-16H,9,14,17-19H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2549 kcal/mol

Physical Properties
Molecular Weight: 343.47 g/mol	logS: -6.05345	SlogP: 4.83431	Reactive groups: 0

Topological Properties
Globularity: 0.0348391	Sterimol/B1: 3.59422	Sterimol/B2: 3.7979	Sterimol/B3: 5.70596
Sterimol/B4: 7.29656	Sterimol/L: 19.5199

Surface and Volume Properties
Accessible surface: 660.022	Positive charged surface: 399.819	Negative charged surface: 260.203	Volume: 366
Hydrophobic surface: 642.078	Hydrophilic surface: 17.944

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.