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MMsINC code: MMs03714465

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O(C)c1ccc(cc1)CC([NH3+])C(=O)N1CCCCC1

InChI:

InChI=1/C15H22N2O2/c1-19-13-7-5-12(6-8-13)11-14(16)15(18)17-9-3-2-4-10-17/h5-8,14H,2-4,9-11,16H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7547 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -1.95799	SlogP: 0.86067	Reactive groups: 0

Topological Properties
Globularity: 0.0562137	Sterimol/B1: 2.89782	Sterimol/B2: 3.35125	Sterimol/B3: 3.42266
Sterimol/B4: 5.8376	Sterimol/L: 16.555

Surface and Volume Properties
Accessible surface: 520.546	Positive charged surface: 407.681	Negative charged surface: 112.864	Volume: 275.875
Hydrophobic surface: 431.9	Hydrophilic surface: 88.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03714464
PUBCHEM-ZINC06411246