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MMsINC code: MMs03905109

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

OC(C[NH+](C(C)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H21NO/c1-14(15-9-5-3-6-10-15)18(2)13-17(19)16-11-7-4-8-12-16/h3-12,14,17,19H,13H2,1-2H3/p+1/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1505 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.12451	SlogP: 2.1869	Reactive groups: 0

Topological Properties
Globularity: 0.149101	Sterimol/B1: 3.65075	Sterimol/B2: 3.95302	Sterimol/B3: 4.19127
Sterimol/B4: 7.00307	Sterimol/L: 13.1149

Surface and Volume Properties
Accessible surface: 501.992	Positive charged surface: 344.548	Negative charged surface: 157.444	Volume: 284.375
Hydrophobic surface: 434.106	Hydrophilic surface: 67.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03905108
PUBCHEM-ZINC06929799