MMsINC Database Search


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MMsINC code: MMs02509258

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC(=O)C1N(CCC1)CC(N)Cc1ccccc1

InChI:

InChI=1/C14H20N2O2/c15-12(9-11-5-2-1-3-6-11)10-16-8-4-7-13(16)14(17)18/h1-3,5-6,12-13H,4,7-10,15H2,(H,17,18)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.764 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -1.55738	SlogP: 1.10537	Reactive groups: 0

Topological Properties
Globularity: 0.0840171	Sterimol/B1: 2.63985	Sterimol/B2: 4.01711	Sterimol/B3: 4.09164
Sterimol/B4: 4.1133	Sterimol/L: 14.5101

Surface and Volume Properties
Accessible surface: 471.003	Positive charged surface: 320.343	Negative charged surface: 150.661	Volume: 250.125
Hydrophobic surface: 368.348	Hydrophilic surface: 102.655

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02509259
NCID-ZINC05882981