MMsINC Database Search


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MMsINC code: MMs00055131

Type: Neutral
Formula: C₁₄H₂₂N₂

SMILES:

N1CCN(CC1)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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5886 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -1.95057	SlogP: 1.91447	Reactive groups: 0

Topological Properties
Globularity: 0.051595	Sterimol/B1: 2.76986	Sterimol/B2: 3.54107	Sterimol/B3: 3.89798
Sterimol/B4: 3.97893	Sterimol/L: 16.2131

Surface and Volume Properties
Accessible surface: 490.753	Positive charged surface: 380.386	Negative charged surface: 110.366	Volume: 246.25
Hydrophobic surface: 457.25	Hydrophilic surface: 33.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs00055133
APOLLO-ZINC02577004