MMsINC Database Search


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MMsINC code: MMs00407449

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(CCc1ccccc1)c1ccc(cc1OC)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C22H24N2O2/c1-25-22-15-19(16-23-17-20-9-5-6-13-24-20)10-11-21(22)26-14-12-18-7-3-2-4-8-18/h2-11,13,15,23H,12,14,16-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.285 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -3.6938	SlogP: 3.50807	Reactive groups: 0

Topological Properties
Globularity: 0.0789636	Sterimol/B1: 2.31352	Sterimol/B2: 4.15426	Sterimol/B3: 4.91717
Sterimol/B4: 8.04193	Sterimol/L: 20.7921

Surface and Volume Properties
Accessible surface: 698.127	Positive charged surface: 499.79	Negative charged surface: 198.337	Volume: 367.25
Hydrophobic surface: 657.894	Hydrophilic surface: 40.233

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:

MMs00407448
ASINEX-ZINC04942978