MMsINC Database Search


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MMsINC code: MMs02267495

Type: Neutral
Formula: C₁₁H₂₂N+

SMILES:

[NH2+](C(C)C1CCCCC1)C1CC1

InChI:

InChI=1/C11H21N/c1-9(12-11-7-8-11)10-5-3-2-4-6-10/h9-12H,2-8H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5057 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -2.38705	SlogP: 1.681	Reactive groups: 0

Topological Properties
Globularity: 0.105058	Sterimol/B1: 2.04483	Sterimol/B2: 2.86365	Sterimol/B3: 3.28352
Sterimol/B4: 6.56481	Sterimol/L: 12.4361

Surface and Volume Properties
Accessible surface: 407.458	Positive charged surface: 326.265	Negative charged surface: 81.1928	Volume: 205.125
Hydrophobic surface: 332.504	Hydrophilic surface: 74.954

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

MMs02267496
NCID-ZINC01618858