MMsINC Database Search


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MMsINC code: MMs02880104

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3659 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -2.39834	SlogP: 2.30252	Reactive groups: 0

Topological Properties
Globularity: 0.0196549	Sterimol/B1: 2.57835	Sterimol/B2: 3.05931	Sterimol/B3: 3.06134
Sterimol/B4: 4.68081	Sterimol/L: 15.4685

Surface and Volume Properties
Accessible surface: 436.152	Positive charged surface: 274.439	Negative charged surface: 161.713	Volume: 200.125
Hydrophobic surface: 312.446	Hydrophilic surface: 123.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.