MMsINC Database Search


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MMsINC code: MMs02815069

Type: Ionized
Formula: C₂₃H₂₉N₂O+

SMILES:

O(CC[NH+](CC)CC)c1cc(-n2c(ccc2C)-c2ccccc2)ccc1

InChI:

InChI=1/C23H28N2O/c1-4-24(5-2)16-17-26-22-13-9-12-21(18-22)25-19(3)14-15-23(25)20-10-7-6-8-11-20/h6-15,18H,4-5,16-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5285 kcal/mol

Physical Properties
Molecular Weight: 349.498 g/mol	logS: -4.83284	SlogP: 3.75622	Reactive groups: 0

Topological Properties
Globularity: 0.0738859	Sterimol/B1: 2.5575	Sterimol/B2: 3.59356	Sterimol/B3: 5.44305
Sterimol/B4: 6.91701	Sterimol/L: 17.229

Surface and Volume Properties
Accessible surface: 665.941	Positive charged surface: 451.439	Negative charged surface: 214.501	Volume: 384
Hydrophobic surface: 598.168	Hydrophilic surface: 67.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02815068
PUBCHEM-ZINC01575419