MMsINC Database Search


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MMsINC code: MMs02181215

Type: Ionized
Formula: C₁₄H₂₇N₂+

SMILES:

[NH+](C)(C)C1C\C=C/CC(N(C)C)C\C=C/C1

InChI:

InChI=1/C14H26N2/c1-15(2)13-9-5-7-11-14(16(3)4)12-8-6-10-13/h5-8,13-14H,9-12H2,1-4H3/p+1/b7-5-,8-6-/t13-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1298 kcal/mol

Physical Properties
Molecular Weight: 223.384 g/mol	logS: -0.05009	SlogP: 1.1161	Reactive groups: 0

Topological Properties
Globularity: 0.151182	Sterimol/B1: 3.00429	Sterimol/B2: 3.55877	Sterimol/B3: 3.91423
Sterimol/B4: 4.60579	Sterimol/L: 14.3635

Surface and Volume Properties
Accessible surface: 463.417	Positive charged surface: 411.014	Negative charged surface: 52.4028	Volume: 266.875
Hydrophobic surface: 382.756	Hydrophilic surface: 80.661

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

search links for this molecule:

Parent related molecule:

MMs02181213
MDPI-ZINC03847704