MMsINC Database Search


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MMsINC code: MMs02882406

Type: Ionized
Formula: C₂₃H₂₉N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc2c(cccc2)c1C[NH2+]CCNCC(O)C

InChI:

InChI=1/C23H28N2O2/c1-18(26)15-24-13-14-25-16-22-21-10-6-5-9-20(21)11-12-23(22)27-17-19-7-3-2-4-8-19/h2-12,18,24-26H,13-17H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3186 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -4.68876	SlogP: 2.9854	Reactive groups: 0

Topological Properties
Globularity: 0.0656999	Sterimol/B1: 2.57793	Sterimol/B2: 3.85909	Sterimol/B3: 4.8293
Sterimol/B4: 8.6596	Sterimol/L: 18.0492

Surface and Volume Properties
Accessible surface: 684.501	Positive charged surface: 458.165	Negative charged surface: 215.714	Volume: 387
Hydrophobic surface: 580.809	Hydrophilic surface: 103.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02882405
PUBCHEM-ZINC02181870