MMsINC Database Search


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MMsINC code: MMs02203157

Type: Ionized
Formula: C₁₉H₃₂NO+

SMILES:

O(CCCCCC)c1ccccc1C[NH2+]C1CCCCC1

InChI:

InChI=1/C19H31NO/c1-2-3-4-10-15-21-19-14-9-8-11-17(19)16-20-18-12-6-5-7-13-18/h8-9,11,14,18,20H,2-7,10,12-13,15-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1831 kcal/mol

Physical Properties
Molecular Weight: 290.471 g/mol	logS: -4.69715	SlogP: 4.3082	Reactive groups: 0

Topological Properties
Globularity: 0.0806769	Sterimol/B1: 3.49283	Sterimol/B2: 3.74345	Sterimol/B3: 6.69066
Sterimol/B4: 7.44372	Sterimol/L: 15.6268

Surface and Volume Properties
Accessible surface: 614.713	Positive charged surface: 477.107	Negative charged surface: 137.606	Volume: 334.625
Hydrophobic surface: 575.136	Hydrophilic surface: 39.577

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:

MMs02203156
NANOSIN-ZINC03895743