MMsINC Database Search


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MMsINC code: MMs00088740

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)CNC1

InChI:

InChI=1/C12H14N2O2/c15-11-8-13-9-12(16)14(11)7-6-10-4-2-1-3-5-10/h1-5,13H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.514 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.78958	SlogP: 0.18747	Reactive groups: 0

Topological Properties
Globularity: 0.045243	Sterimol/B1: 2.61314	Sterimol/B2: 3.06642	Sterimol/B3: 3.95678
Sterimol/B4: 3.95713	Sterimol/L: 13.4853

Surface and Volume Properties
Accessible surface: 425.958	Positive charged surface: 274.032	Negative charged surface: 151.925	Volume: 213.25
Hydrophobic surface: 332.248	Hydrophilic surface: 93.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.