MMsINC Database Search


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MMsINC code: MMs00011531

Type: Neutral
Formula: C₁₁H₁₈N+

SMILES:

[NH2+](Cc1ccccc1)CCCC

InChI:

InChI=1/C11H17N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7584 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -2.14519	SlogP: 1.8165	Reactive groups: 0

Topological Properties
Globularity: 0.0761368	Sterimol/B1: 2.1186	Sterimol/B2: 3.64955	Sterimol/B3: 3.65002
Sterimol/B4: 4.19927	Sterimol/L: 14.7082

Surface and Volume Properties
Accessible surface: 428.69	Positive charged surface: 311.396	Negative charged surface: 117.294	Volume: 196
Hydrophobic surface: 375.734	Hydrophilic surface: 52.956

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

MMs00011532
ACROSORGANICS-ZINC01711250