MMsINC Database Search


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MMsINC code: MMs03269849

Type: Ionized
Formula: C₁₄H₂₆N+

SMILES:

[NH2+](CC(C)C)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C14H25N/c1-10(2)9-15-14-6-11-3-12(7-14)5-13(4-11)8-14/h10-13,15H,3-9H2,1-2H3/p+1/t11-,12+,13-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0074 kcal/mol

Physical Properties
Molecular Weight: 208.369 g/mol	logS: -2.89032	SlogP: 2.1746	Reactive groups: 0

Topological Properties
Globularity: 0.16327	Sterimol/B1: 2.72059	Sterimol/B2: 3.88683	Sterimol/B3: 4.02147
Sterimol/B4: 4.95413	Sterimol/L: 12.6637

Surface and Volume Properties
Accessible surface: 440.02	Positive charged surface: 366.807	Negative charged surface: 73.2129	Volume: 239.5
Hydrophobic surface: 390.293	Hydrophilic surface: 49.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03269848
PUBCHEM-ZINC05441235