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MMsINC code: MMs01368620

Type: Ionized
Formula: C₁₄H₂₄NO₂+

SMILES:

O(C(C)C)CCC[NH2+]CC(O)c1ccccc1

InChI:

InChI=1/C14H23NO2/c1-12(2)17-10-6-9-15-11-14(16)13-7-4-3-5-8-13/h3-5,7-8,12,14-16H,6,9-11H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7434 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -1.89728	SlogP: 1.194	Reactive groups: 0

Topological Properties
Globularity: 0.0346695	Sterimol/B1: 2.75874	Sterimol/B2: 3.33272	Sterimol/B3: 3.47728
Sterimol/B4: 5.0427	Sterimol/L: 18.3823

Surface and Volume Properties
Accessible surface: 546.024	Positive charged surface: 403.885	Negative charged surface: 142.139	Volume: 265.25
Hydrophobic surface: 438.758	Hydrophilic surface: 107.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01368619
ENAMINE-ZINC03318513