MMsINC Database Search


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MMsINC code: MMs00024112

Type: Neutral
Formula: C₁₁H₁₈N+

SMILES:

[NH3+]Cc1ccc(cc1)CCCC

InChI:

InChI=1/C11H17N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4,9,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2663 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -3.04499	SlogP: 2.03747	Reactive groups: 0

Topological Properties
Globularity: 0.0624548	Sterimol/B1: 2.11604	Sterimol/B2: 3.64557	Sterimol/B3: 3.65247
Sterimol/B4: 3.9653	Sterimol/L: 14.6715

Surface and Volume Properties
Accessible surface: 417.608	Positive charged surface: 324.665	Negative charged surface: 92.9427	Volume: 196
Hydrophobic surface: 315.163	Hydrophilic surface: 102.445

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

MMs00024113
ALFAAESAR-ZINC02579272