MMsINC Database Search


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MMsINC code: MMs02651289

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(CC)c1cc(ccc1O)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H24N2O2/c1-2-23-19-14-16(8-9-18(19)22)15-20-10-12-21(13-11-20)17-6-4-3-5-7-17/h3-9,14,22H,2,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8165 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -3.11817	SlogP: 1.9624	Reactive groups: 0

Topological Properties
Globularity: 0.074576	Sterimol/B1: 2.5544	Sterimol/B2: 2.57277	Sterimol/B3: 4.97631
Sterimol/B4: 7.8224	Sterimol/L: 18.098

Surface and Volume Properties
Accessible surface: 604.308	Positive charged surface: 438.144	Negative charged surface: 166.164	Volume: 328.125
Hydrophobic surface: 506.776	Hydrophilic surface: 97.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02651288
PUBCHEM-ZINC00294309