MMsINC Database Search


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MMsINC code: MMs02391597

Type: Neutral
Formula: C₁₂H₂₂N+

SMILES:

[NH2+]1C2C(C3C1CCCC3)CCCC2

InChI:

InChI=1/C12H21N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h9-13H,1-8H2/p+1/t9-,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1243 kcal/mol

Physical Properties
Molecular Weight: 180.315 g/mol	logS: -2.17333	SlogP: 1.681	Reactive groups: 0

Topological Properties
Globularity: 0.163621	Sterimol/B1: 3.11564	Sterimol/B2: 3.14915	Sterimol/B3: 3.42401
Sterimol/B4: 4.66724	Sterimol/L: 11.4533

Surface and Volume Properties
Accessible surface: 390.022	Positive charged surface: 340.705	Negative charged surface: 49.3169	Volume: 205.375
Hydrophobic surface: 362.61	Hydrophilic surface: 27.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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

MMs02391598
NCID-ZINC04578320