MMsINC Database Search


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MMsINC code: MMs03847190

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)CCc1ccccc1

InChI:

InChI=1/C20H26N2O/c1-2-23-20-11-7-6-10-19(20)22-16-14-21(15-17-22)13-12-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.993 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.54159	SlogP: 2.03287	Reactive groups: 0

Topological Properties
Globularity: 0.0477648	Sterimol/B1: 2.55053	Sterimol/B2: 3.22395	Sterimol/B3: 3.62539
Sterimol/B4: 8.25909	Sterimol/L: 18.0601

Surface and Volume Properties
Accessible surface: 604.613	Positive charged surface: 431.456	Negative charged surface: 173.157	Volume: 340.25
Hydrophobic surface: 555.398	Hydrophilic surface: 49.215

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:

MMs03847189
PUBCHEM-ZINC06713037