MMsINC Database Search


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MMsINC code: MMs00055133

Type: Ionized
Formula: C₁₄H₂₃N₂+

SMILES:

[NH+]1(CCNCC1)CCCCc1ccccc1

InChI:

InChI=1/C14H22N2/c1-2-6-14(7-3-1)8-4-5-11-16-12-9-15-10-13-16/h1-3,6-7,15H,4-5,8-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2379 kcal/mol

Physical Properties
Molecular Weight: 219.352 g/mol	logS: -1.92618	SlogP: 0.49737	Reactive groups: 0

Topological Properties
Globularity: 0.0531539	Sterimol/B1: 2.7251	Sterimol/B2: 3.49401	Sterimol/B3: 3.90119
Sterimol/B4: 3.97752	Sterimol/L: 16.2558

Surface and Volume Properties
Accessible surface: 500.563	Positive charged surface: 390.349	Negative charged surface: 110.213	Volume: 250.5
Hydrophobic surface: 447.51	Hydrophilic surface: 53.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00055131
APOLLO-ZINC02577004