MMsINC Database Search


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MMsINC code: MMs02415342

Type: Neutral
Formula: C₁₀H₂₀N+

SMILES:

[NH+](CC)(CC)C1CCCC=C1

InChI:

InChI=1/C10H19N/c1-3-11(4-2)10-8-6-5-7-9-10/h6,8,10H,3-5,7,9H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9372 kcal/mol

Physical Properties
Molecular Weight: 154.277 g/mol	logS: -1.37203	SlogP: 1.0198	Reactive groups: 0

Topological Properties
Globularity: 0.192093	Sterimol/B1: 2.65587	Sterimol/B2: 3.01905	Sterimol/B3: 3.56042
Sterimol/B4: 5.20128	Sterimol/L: 11.2855

Surface and Volume Properties
Accessible surface: 382.416	Positive charged surface: 303.635	Negative charged surface: 78.7807	Volume: 190.75
Hydrophobic surface: 304.65	Hydrophilic surface: 77.766

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

MMs02415343
NCID-ZINC04900998