MMsINC Database Search


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MMsINC code: MMs02232048

Type: Neutral
Formula: C₁₄H₂₃N₂+

SMILES:

[NH+](=C(/N(CC)CC)\c1ccccc1)/C(C)C

InChI:

InChI=1/C14H22N2/c1-5-16(6-2)14(15-12(3)4)13-10-8-7-9-11-13/h7-12H,5-6H2,1-4H3/p+1/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.889 kcal/mol

Physical Properties
Molecular Weight: 219.352 g/mol	logS: -2.80424	SlogP: 1.264	Reactive groups: 0

Topological Properties
Globularity: 0.344711	Sterimol/B1: 3.17329	Sterimol/B2: 4.51225	Sterimol/B3: 4.81308
Sterimol/B4: 6.16508	Sterimol/L: 11.0931

Surface and Volume Properties
Accessible surface: 474.715	Positive charged surface: 339.537	Negative charged surface: 135.177	Volume: 260.25
Hydrophobic surface: 383.1	Hydrophilic surface: 91.615

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

MMs02232049
NCID-ZINC01572225