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MMsINC code: MMs02364379

Type: Ionized
Formula: C₁₄H₂₄NO+

SMILES:

O(C(C[NH+](CC)CC)c1ccccc1)CC

InChI:

InChI=1/C14H23NO/c1-4-15(5-2)12-14(16-6-3)13-10-8-7-9-11-13/h7-11,14H,4-6,12H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1002 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -2.35621	SlogP: 1.7844	Reactive groups: 0

Topological Properties
Globularity: 0.215668	Sterimol/B1: 2.45248	Sterimol/B2: 4.45494	Sterimol/B3: 5.29237
Sterimol/B4: 5.53597	Sterimol/L: 13.1674

Surface and Volume Properties
Accessible surface: 498.075	Positive charged surface: 356.612	Negative charged surface: 141.463	Volume: 259
Hydrophobic surface: 419.198	Hydrophilic surface: 78.877

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:

MMs02364378
NCID-ZINC01755493