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MMsINC code: MMs03307251

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(=O)c1ccccc1)CCNC(CCC)C

InChI:

InChI=1/C14H21NO2/c1-3-7-12(2)15-10-11-17-14(16)13-8-5-4-6-9-13/h4-6,8-9,12,15H,3,7,10-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0538 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.90496	SlogP: 2.6216	Reactive groups: 0

Topological Properties
Globularity: 0.120516	Sterimol/B1: 2.25469	Sterimol/B2: 4.04319	Sterimol/B3: 4.57904
Sterimol/B4: 5.96464	Sterimol/L: 15.5724

Surface and Volume Properties
Accessible surface: 514.654	Positive charged surface: 350.183	Negative charged surface: 164.472	Volume: 255
Hydrophobic surface: 428.766	Hydrophilic surface: 85.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03307252
PUBCHEM-ZINC05561048