MMsINC Database Search


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MMsINC code: MMs02217140

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=C(NCc1ccc(cc1)CNC(=O)C)C

InChI:

InChI=1/C12H16N2O2/c1-9(15)13-7-11-3-5-12(6-4-11)8-14-10(2)16/h3-6H,7-8H2,1-2H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0074 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.69186	SlogP: 1.4916	Reactive groups: 0

Topological Properties
Globularity: 0.0585796	Sterimol/B1: 2.53943	Sterimol/B2: 3.61509	Sterimol/B3: 3.63553
Sterimol/B4: 4.01024	Sterimol/L: 16.8448

Surface and Volume Properties
Accessible surface: 481.671	Positive charged surface: 307.562	Negative charged surface: 174.109	Volume: 223.875
Hydrophobic surface: 360.05	Hydrophilic surface: 121.621

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.