MMsINC Database Search


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MMsINC code: MMs02256122

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6581 kcal/mol

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

Topological Properties
Globularity: 0.150059	Sterimol/B1: 2.4251	Sterimol/B2: 2.57468	Sterimol/B3: 4.64839
Sterimol/B4: 6.11438	Sterimol/L: 12.0239

Surface and Volume Properties
Accessible surface: 406.569	Positive charged surface: 254.549	Negative charged surface: 152.019	Volume: 210
Hydrophobic surface: 290.131	Hydrophilic surface: 116.438

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.