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MMsINC code: MMs02839232

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O(C(=O)c1ccccc1N)CCC1NCCCC1

InChI:

InChI=1/C14H20N2O2/c15-13-7-2-1-6-12(13)14(17)18-10-8-11-5-3-4-9-16-11/h1-2,6-7,11,16H,3-5,8-10,15H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6118 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.21035	SlogP: 1.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0292209	Sterimol/B1: 2.54388	Sterimol/B2: 2.72296	Sterimol/B3: 3.29361
Sterimol/B4: 6.03115	Sterimol/L: 16.3741

Surface and Volume Properties
Accessible surface: 505.853	Positive charged surface: 374.298	Negative charged surface: 131.555	Volume: 253.875
Hydrophobic surface: 410.77	Hydrophilic surface: 95.083

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02839233
PUBCHEM-ZINC01996127