MMsINC Database Search


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MMsINC code: MMs02651171

Type: Ionized
Formula: C₂₁H₂₉N₂O₂+

SMILES:

O(CC)c1cc(ccc1O)C[NH+]1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C21H28N2O2/c1-4-25-21-14-18(8-9-20(21)24)15-22-10-12-23(13-11-22)19-7-5-6-16(2)17(19)3/h5-9,14,24H,4,10-13,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.85 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -3.75256	SlogP: 2.57924	Reactive groups: 0

Topological Properties
Globularity: 0.080354	Sterimol/B1: 2.26126	Sterimol/B2: 3.47637	Sterimol/B3: 4.5323
Sterimol/B4: 7.36787	Sterimol/L: 18.6736

Surface and Volume Properties
Accessible surface: 642.083	Positive charged surface: 468.09	Negative charged surface: 173.993	Volume: 363.5
Hydrophobic surface: 547.46	Hydrophilic surface: 94.623

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

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Parent related molecule:

MMs02651170
PUBCHEM-ZINC00293797