MMsINC Database Search


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MMsINC code: MMs02324867

Type: Neutral
Formula: C₁₄H₃₀N+

SMILES:

[NH2+](CC(CCCC)CC)C1CCCCC1

InChI:

InChI=1/C14H29N/c1-3-5-9-13(4-2)12-15-14-10-7-6-8-11-14/h13-15H,3-12H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7854 kcal/mol

Physical Properties
Molecular Weight: 212.401 g/mol	logS: -3.59586	SlogP: 3.0989	Reactive groups: 0

Topological Properties
Globularity: 0.0571641	Sterimol/B1: 2.09841	Sterimol/B2: 2.96477	Sterimol/B3: 3.08941
Sterimol/B4: 8.9311	Sterimol/L: 14.3875

Surface and Volume Properties
Accessible surface: 518.13	Positive charged surface: 431.731	Negative charged surface: 86.3992	Volume: 264.25
Hydrophobic surface: 460.994	Hydrophilic surface: 57.136

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

MMs02324868
NCID-ZINC01693376