MMsINC Database Search


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MMsINC code: MMs03612091

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

N(CCNCc1ccc(cc1)C)(C)C

InChI:

InChI=1/C12H20N2/c1-11-4-6-12(7-5-11)10-13-8-9-14(2)3/h4-7,13H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2523 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.49719	SlogP: 1.91262	Reactive groups: 0

Topological Properties
Globularity: 0.0607684	Sterimol/B1: 2.49634	Sterimol/B2: 3.35942	Sterimol/B3: 3.90576
Sterimol/B4: 4.37866	Sterimol/L: 15.6986

Surface and Volume Properties
Accessible surface: 470.505	Positive charged surface: 367.955	Negative charged surface: 102.55	Volume: 223.25
Hydrophobic surface: 445.756	Hydrophilic surface: 24.749

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

MMs03612092
PUBCHEM-ZINC06204493