MMsINC Database Search


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MMsINC code: MMs03804715

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

OC(=O)C(N)CCCNCc1ccccc1

InChI:

InChI=1/C12H18N2O2/c13-11(12(15)16)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9,13H2,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8866 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -1.21612	SlogP: 1.2347	Reactive groups: 0

Topological Properties
Globularity: 0.0531839	Sterimol/B1: 2.40845	Sterimol/B2: 3.4265	Sterimol/B3: 3.91905
Sterimol/B4: 4.18154	Sterimol/L: 16.1706

Surface and Volume Properties
Accessible surface: 484.49	Positive charged surface: 320.907	Negative charged surface: 163.582	Volume: 227.625
Hydrophobic surface: 318.487	Hydrophilic surface: 166.003

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03804716
PUBCHEM-ZINC06575046