MMsINC Database Search


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MMsINC code: MMs00795649

Type: Ionized
Formula: C₂₆H₂₉N₂O₂+

SMILES:

O(CCN1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C26H28N2O2/c29-26(23-9-5-2-6-10-23)24-11-13-25(14-12-24)30-20-19-27-15-17-28(18-16-27)21-22-7-3-1-4-8-22/h1-14H,15-21H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.282 kcal/mol

Physical Properties
Molecular Weight: 401.53 g/mol	logS: -5.1962	SlogP: 2.9635	Reactive groups: 0

Topological Properties
Globularity: 0.0332821	Sterimol/B1: 2.92252	Sterimol/B2: 3.90865	Sterimol/B3: 4.85094
Sterimol/B4: 5.62855	Sterimol/L: 23.7313

Surface and Volume Properties
Accessible surface: 749.538	Positive charged surface: 499.347	Negative charged surface: 250.191	Volume: 420.875
Hydrophobic surface: 690.12	Hydrophilic surface: 59.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00795648
CHEMBRIDGE-ZINC04833487