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MMsINC code: MMs03470845

Type: Ionized
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O(CC(O)C([NH3+])CC1CCCCC1)c1ccncc1

InChI:

InChI=1/C15H24N2O2/c16-14(10-12-4-2-1-3-5-12)15(18)11-19-13-6-8-17-9-7-13/h6-9,12,14-15,18H,1-5,10-11,16H2/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1416 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -2.64459	SlogP: 1.4022	Reactive groups: 0

Topological Properties
Globularity: 0.0531615	Sterimol/B1: 2.5608	Sterimol/B2: 2.85403	Sterimol/B3: 4.50792
Sterimol/B4: 5.11549	Sterimol/L: 17.2969

Surface and Volume Properties
Accessible surface: 535.528	Positive charged surface: 440.1	Negative charged surface: 95.4278	Volume: 280.625
Hydrophobic surface: 432.665	Hydrophilic surface: 102.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03470844
PUBCHEM-ZINC05975173