MMsINC Database Search


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MMsINC code: MMs03061875

Type: Ionized
Formula: C₁₃H₂₀N+

SMILES:

[NH2+]1CCC(CC)C1Cc1ccccc1

InChI:

InChI=1/C13H19N/c1-2-12-8-9-14-13(12)10-11-6-4-3-5-7-11/h3-7,12-14H,2,8-10H2,1H3/p+1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3998 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.43183	SlogP: 1.59097	Reactive groups: 0

Topological Properties
Globularity: 0.120623	Sterimol/B1: 2.4757	Sterimol/B2: 3.19199	Sterimol/B3: 3.76624
Sterimol/B4: 5.68365	Sterimol/L: 13.3202

Surface and Volume Properties
Accessible surface: 438.301	Positive charged surface: 321.29	Negative charged surface: 117.011	Volume: 220.5
Hydrophobic surface: 381.398	Hydrophilic surface: 56.903

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

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:

MMs03061874
PUBCHEM-ZINC03733067