MMsINC Database Search


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MMsINC code: MMs02943732

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

O(c1ccccc1C[NH2+]CCc1ccccc1)C1CCCC1

InChI:

InChI=1/C20H25NO/c1-2-8-17(9-3-1)14-15-21-16-18-10-4-7-13-20(18)22-19-11-5-6-12-19/h1-4,7-10,13,19,21H,5-6,11-12,14-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4779 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.93666	SlogP: 3.58047	Reactive groups: 0

Topological Properties
Globularity: 0.0682961	Sterimol/B1: 3.22436	Sterimol/B2: 3.55976	Sterimol/B3: 5.69409
Sterimol/B4: 6.1018	Sterimol/L: 16.395

Surface and Volume Properties
Accessible surface: 591.707	Positive charged surface: 405.079	Negative charged surface: 186.628	Volume: 326.625
Hydrophobic surface: 567.586	Hydrophilic surface: 24.121

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:

MMs02943731
PUBCHEM-ZINC02860518