MMsINC Database Search


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MMsINC code: MMs01241741

Type: Neutral
Formula: C₁₄H₂₁N₂+

SMILES:

[nH+]1c2c(n(CC(C)C)c1CCC)cccc2

InChI:

InChI=1/C14H20N2/c1-4-7-14-15-12-8-5-6-9-13(12)16(14)10-11(2)3/h5-6,8-9,11H,4,7,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7565 kcal/mol

Physical Properties
Molecular Weight: 217.336 g/mol	logS: -3.11423	SlogP: 3.33027	Reactive groups: 0

Topological Properties
Globularity: 0.114654	Sterimol/B1: 2.73301	Sterimol/B2: 3.25824	Sterimol/B3: 3.46104
Sterimol/B4: 7.39781	Sterimol/L: 12.6779

Surface and Volume Properties
Accessible surface: 471.12	Positive charged surface: 333.761	Negative charged surface: 137.359	Volume: 247.75
Hydrophobic surface: 372.264	Hydrophilic surface: 98.856

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs01241742
ENAMINE-ZINC01473048