MMsINC Database Search


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MMsINC code: MMs03099187

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C1N(CCNC1)Cc1ccccc1

InChI:

InChI=1/C11H14N2O/c14-11-8-12-6-7-13(11)9-10-4-2-1-3-5-10/h1-5,12H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9689 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.3408	SlogP: 0.8848	Reactive groups: 0

Topological Properties
Globularity: 0.157391	Sterimol/B1: 2.52921	Sterimol/B2: 3.66752	Sterimol/B3: 3.91551
Sterimol/B4: 4.49714	Sterimol/L: 11.2674

Surface and Volume Properties
Accessible surface: 391.697	Positive charged surface: 277.35	Negative charged surface: 114.346	Volume: 195.75
Hydrophobic surface: 326.937	Hydrophilic surface: 64.76

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