MMsINC Database Search


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MMsINC code: MMs03027766

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C(N)CN(CC=C)c1ccccc1

InChI:

InChI=1/C11H14N2O/c1-2-8-13(9-11(12)14)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4463 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -2.08708	SlogP: 1.1643	Reactive groups: 0

Topological Properties
Globularity: 0.138274	Sterimol/B1: 2.1442	Sterimol/B2: 2.51541	Sterimol/B3: 3.87295
Sterimol/B4: 8.52146	Sterimol/L: 11.135

Surface and Volume Properties
Accessible surface: 411.317	Positive charged surface: 250.787	Negative charged surface: 160.53	Volume: 198.375
Hydrophobic surface: 253.813	Hydrophilic surface: 157.504

Pharmacophoric Properties
Hydrogen bond donors: 1	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.