MMsINC Database Search


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MMsINC code: MMs00455102

Type: Neutral
Formula: C₁₄H₂₃N₂+

SMILES:

[NH2+]1CCCCCC1c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H22N2/c1-16(2)13-9-7-12(8-10-13)14-6-4-3-5-11-15-14/h7-10,14-15H,3-6,11H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6568 kcal/mol

Physical Properties
Molecular Weight: 219.352 g/mol	logS: -1.98432	SlogP: 2.0266	Reactive groups: 0

Topological Properties
Globularity: 0.0841035	Sterimol/B1: 2.47219	Sterimol/B2: 3.16496	Sterimol/B3: 4.30902
Sterimol/B4: 4.66562	Sterimol/L: 14.6798

Surface and Volume Properties
Accessible surface: 476.039	Positive charged surface: 401.3	Negative charged surface: 74.7388	Volume: 249.625
Hydrophobic surface: 445.9	Hydrophilic surface: 30.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00455103
AURORAFEINCHEMIE-ZINC02582646