MMsINC Database Search


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MMsINC code: MMs02316962

Type: Neutral
Formula: C₁₁H₂₂N+

SMILES:

[NH2+](CC(CC)CC)C1CCC=C1

InChI:

InChI=1/C11H21N/c1-3-10(4-2)9-12-11-7-5-6-8-11/h5,7,10-12H,3-4,6,8-9H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.73286 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -1.83263	SlogP: 1.7046	Reactive groups: 0

Topological Properties
Globularity: 0.116253	Sterimol/B1: 2.45988	Sterimol/B2: 3.26639	Sterimol/B3: 3.41478
Sterimol/B4: 5.30515	Sterimol/L: 13.0991

Surface and Volume Properties
Accessible surface: 422.549	Positive charged surface: 323.613	Negative charged surface: 98.9361	Volume: 206.625
Hydrophobic surface: 332.838	Hydrophilic surface: 89.711

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

MMs02316963
NCID-ZINC01683348