MMsINC Database Search


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MMsINC code: MMs00329149

Type: Neutral
Formula: C₁₂H₂₀N₂O

SMILES:

O(C)c1ccccc1CN(CCCN)C

InChI:

InChI=1/C12H20N2O/c1-14(9-5-8-13)10-11-6-3-4-7-12(11)15-2/h3-4,6-7H,5,8-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7701 kcal/mol

Physical Properties
Molecular Weight: 208.305 g/mol	logS: -1.19984	SlogP: 1.7422	Reactive groups: 0

Topological Properties
Globularity: 0.080892	Sterimol/B1: 2.29457	Sterimol/B2: 2.56599	Sterimol/B3: 4.11138
Sterimol/B4: 6.95676	Sterimol/L: 14.2387

Surface and Volume Properties
Accessible surface: 467.953	Positive charged surface: 386.423	Negative charged surface: 81.5299	Volume: 228
Hydrophobic surface: 391.907	Hydrophilic surface: 76.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00329150
ASINEX-ZINC04384433