MMsINC Database Search


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MMsINC code: MMs02856441

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C1NCC(N1C)c1ccc(cc1)C

InChI:

InChI=1/C11H14N2O/c1-8-3-5-9(6-4-8)10-7-12-11(14)13(10)2/h3-6,10H,7H2,1-2H3,(H,12,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6212 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.889	SlogP: 1.78662	Reactive groups: 0

Topological Properties
Globularity: 0.175693	Sterimol/B1: 2.83566	Sterimol/B2: 3.82826	Sterimol/B3: 3.84263
Sterimol/B4: 4.31307	Sterimol/L: 11.8569

Surface and Volume Properties
Accessible surface: 401.953	Positive charged surface: 285.104	Negative charged surface: 116.849	Volume: 195.75
Hydrophobic surface: 325.59	Hydrophilic surface: 76.363

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