MMsINC Database Search


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MMsINC code: MMs03481623

Type: Neutral
Formula: C₂₃H₂₅NO

SMILES:

O(C(CCNCc1ccccc1)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C23H25NO/c1-25-23(21-13-7-3-8-14-21,22-15-9-4-10-16-22)17-18-24-19-20-11-5-2-6-12-20/h2-16,24H,17-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.972 kcal/mol

Physical Properties
Molecular Weight: 331.459 g/mol	logS: -5.00559	SlogP: 5.3344	Reactive groups: 0

Topological Properties
Globularity: 0.14322	Sterimol/B1: 2.46504	Sterimol/B2: 2.56095	Sterimol/B3: 6.97149
Sterimol/B4: 8.44319	Sterimol/L: 16.7916

Surface and Volume Properties
Accessible surface: 624.378	Positive charged surface: 394.927	Negative charged surface: 229.451	Volume: 355
Hydrophobic surface: 601.945	Hydrophilic surface: 22.433

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

MMs03481624
PUBCHEM-ZINC05997617