MMsINC Database Search


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MMsINC code: MMs02354116

Type: Neutral
Formula: C₁₁H₂₂N+

SMILES:

[NH3+]C(CC=C(C)C)CC=C(C)C

InChI:

InChI=1/C11H21N/c1-9(2)5-7-11(12)8-6-10(3)4/h5-6,11H,7-8,12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9008 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -1.96231	SlogP: 2.3095	Reactive groups: 0

Topological Properties
Globularity: 0.0960164	Sterimol/B1: 2.23816	Sterimol/B2: 3.13285	Sterimol/B3: 3.54787
Sterimol/B4: 4.69309	Sterimol/L: 13.9653

Surface and Volume Properties
Accessible surface: 438.483	Positive charged surface: 330.438	Negative charged surface: 108.045	Volume: 213.625
Hydrophobic surface: 374.027	Hydrophilic surface: 64.456

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

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

MMs02354117
NCID-ZINC01731212