MMsINC Database Search


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MMsINC code: MMs00281680

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

N(Cc1ccccc1)(CCCN)CC

InChI:

InChI=1/C12H20N2/c1-2-14(10-6-9-13)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.073 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.47667	SlogP: 2.1237	Reactive groups: 0

Topological Properties
Globularity: 0.149409	Sterimol/B1: 2.30975	Sterimol/B2: 3.13506	Sterimol/B3: 3.84722
Sterimol/B4: 7.69655	Sterimol/L: 12.0401

Surface and Volume Properties
Accessible surface: 448.77	Positive charged surface: 328.374	Negative charged surface: 120.396	Volume: 219.625
Hydrophobic surface: 354.01	Hydrophilic surface: 94.76

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

MMs00281681
ASINEX-ZINC02944786