MMsINC Database Search


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MMsINC code: MMs02839495

Type: Ionized
Formula: C₉H₁₈N+

SMILES:

[NH2+](C(CC1CCC=C1)C)C

InChI:

InChI=1/C9H17N/c1-8(10-2)7-9-5-3-4-6-9/h3,5,8-10H,4,6-7H2,1-2H3/p+1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5537 kcal/mol

Physical Properties
Molecular Weight: 140.25 g/mol	logS: -0.9838	SlogP: 0.9244	Reactive groups: 0

Topological Properties
Globularity: 0.0996909	Sterimol/B1: 2.36335	Sterimol/B2: 2.9045	Sterimol/B3: 2.92566
Sterimol/B4: 5.49318	Sterimol/L: 10.8408

Surface and Volume Properties
Accessible surface: 367.64	Positive charged surface: 300.558	Negative charged surface: 67.0819	Volume: 173.25
Hydrophobic surface: 273.862	Hydrophilic surface: 93.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02839494
PUBCHEM-ZINC01996503