MMsINC Database Search


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MMsINC code: MMs02472894

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1NCCN(C(=O)c2ccccc2)C1C

InChI:

InChI=1/C12H14N2O2/c1-9-11(15)13-7-8-14(9)12(16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.273 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.07364	SlogP: 0.6471	Reactive groups: 0

Topological Properties
Globularity: 0.105841	Sterimol/B1: 2.12539	Sterimol/B2: 2.9445	Sterimol/B3: 3.47325
Sterimol/B4: 6.48754	Sterimol/L: 12.7493

Surface and Volume Properties
Accessible surface: 413.828	Positive charged surface: 270.455	Negative charged surface: 143.373	Volume: 206.75
Hydrophobic surface: 307.237	Hydrophilic surface: 106.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.