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MMsINC code: MMs00821545

Type: Ionized
Formula: C₁₇H₂₈NO+

SMILES:

O(C)c1ccc(cc1)CC([NH2+]C1CCCCCC1)C

InChI:

InChI=1/C17H27NO/c1-14(18-16-7-5-3-4-6-8-16)13-15-9-11-17(19-2)12-10-15/h9-12,14,16,18H,3-8,13H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0177 kcal/mol

Physical Properties
Molecular Weight: 262.417 g/mol	logS: -3.52641	SlogP: 2.91237	Reactive groups: 0

Topological Properties
Globularity: 0.166648	Sterimol/B1: 2.2707	Sterimol/B2: 3.77	Sterimol/B3: 4.09143
Sterimol/B4: 8.10231	Sterimol/L: 14.0063

Surface and Volume Properties
Accessible surface: 540.394	Positive charged surface: 426.1	Negative charged surface: 114.294	Volume: 295.75
Hydrophobic surface: 505.337	Hydrophilic surface: 35.057

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

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Parent related molecule:

MMs00821544
CHEMBRIDGE-ZINC04989371