MMsINC Database Search


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MMsINC code: MMs02421225

Type: Neutral
Formula: C₉H₁₅N₂+

SMILES:

[NH2+]1CCCC1c1[nH]ccc1C

InChI:

InChI=1/C9H14N2/c1-7-4-6-11-9(7)8-3-2-5-10-8/h4,6,8,10-11H,2-3,5H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.2348 kcal/mol

Physical Properties
Molecular Weight: 151.233 g/mol	logS: -0.40998	SlogP: 0.81692	Reactive groups: 0

Topological Properties
Globularity: 0.11224	Sterimol/B1: 2.02664	Sterimol/B2: 2.64943	Sterimol/B3: 3.56073
Sterimol/B4: 6.0205	Sterimol/L: 10.7981

Surface and Volume Properties
Accessible surface: 357.386	Positive charged surface: 269.601	Negative charged surface: 87.7849	Volume: 166.25
Hydrophobic surface: 273.366	Hydrophilic surface: 84.02

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

MMs02421226
NCID-ZINC04972505