MMsINC Database Search


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MMsINC code: MMs02223857

Type: Neutral
Formula: C₉H₁₅N₂+

SMILES:

[NH+]1(CCCC1c1[nH]ccc1)C

InChI:

InChI=1/C9H14N2/c1-11-7-3-5-9(11)8-4-2-6-10-8/h2,4,6,9-10H,3,5,7H2,1H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.7119 kcal/mol

Physical Properties
Molecular Weight: 151.233 g/mol	logS: -0.38046	SlogP: 0.4598	Reactive groups: 0

Topological Properties
Globularity: 0.177949	Sterimol/B1: 2.09316	Sterimol/B2: 2.90356	Sterimol/B3: 3.66833
Sterimol/B4: 5.91598	Sterimol/L: 10.3818

Surface and Volume Properties
Accessible surface: 361.203	Positive charged surface: 271.976	Negative charged surface: 89.2262	Volume: 169.5
Hydrophobic surface: 277.765	Hydrophilic surface: 83.438

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02223858
NCID-ZINC01561746