MMsINC Database Search


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MMsINC code: MMs00001727

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[NH2+]1CCCCCC1c1ccc(cc1C)C

InChI:

InChI=1/C14H21N/c1-11-7-8-13(12(2)10-11)14-6-4-3-5-9-15-14/h7-8,10,14-15H,3-6,9H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6081 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -3.00475	SlogP: 2.57744	Reactive groups: 0

Topological Properties
Globularity: 0.13499	Sterimol/B1: 3.42664	Sterimol/B2: 3.94736	Sterimol/B3: 4.09579
Sterimol/B4: 5.13831	Sterimol/L: 13.3076

Surface and Volume Properties
Accessible surface: 440.73	Positive charged surface: 331.506	Negative charged surface: 109.223	Volume: 234
Hydrophobic surface: 410.589	Hydrophilic surface: 30.141

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

MMs00001728
ACDBLOCKS-ZINC03735007