MMsINC Database Search


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MMsINC code: MMs02884543

Type: Ionized
Formula: C₁₃H₂₂N+

SMILES:

[NH3+]C(CCc1ccccc1)CC(C)C

InChI:

InChI=1/C13H21N/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10,14H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8338 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -2.84807	SlogP: 2.27577	Reactive groups: 0

Topological Properties
Globularity: 0.0952302	Sterimol/B1: 2.32133	Sterimol/B2: 3.24757	Sterimol/B3: 4.44446
Sterimol/B4: 4.88169	Sterimol/L: 14.8513

Surface and Volume Properties
Accessible surface: 462.069	Positive charged surface: 328.872	Negative charged surface: 133.197	Volume: 230.5
Hydrophobic surface: 377.144	Hydrophilic surface: 84.925

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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Parent related molecule:

MMs02884542
PUBCHEM-ZINC02243587