MMsINC Database Search


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MMsINC code: MMs02329243

Type: Ionized
Formula: C₉H₁₅N₂+

SMILES:

[NH2+](C(CN)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8668 kcal/mol

Physical Properties
Molecular Weight: 151.233 g/mol	logS: -0.79235	SlogP: -0.0249	Reactive groups: 0

Topological Properties
Globularity: 0.208876	Sterimol/B1: 1.969	Sterimol/B2: 2.63594	Sterimol/B3: 4.07418
Sterimol/B4: 5.74872	Sterimol/L: 11.0247

Surface and Volume Properties
Accessible surface: 369.477	Positive charged surface: 284.815	Negative charged surface: 84.6617	Volume: 173.25
Hydrophobic surface: 269.056	Hydrophilic surface: 100.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02329241
NCID-ZINC01699041