MMsINC Database Search


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MMsINC code: MMs03030586

Type: Ionized
Formula: C₁₂H₂₅N₂O+

SMILES:

O=C(N1CC[NH2+]CC1)C(CCC)CCC

InChI:

InChI=1/C12H24N2O/c1-3-5-11(6-4-2)12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3063 kcal/mol

Physical Properties
Molecular Weight: 213.345 g/mol	logS: -2.02029	SlogP: 0.6084	Reactive groups: 0

Topological Properties
Globularity: 0.120688	Sterimol/B1: 2.2554	Sterimol/B2: 2.95999	Sterimol/B3: 3.80566
Sterimol/B4: 8.62063	Sterimol/L: 12.6323

Surface and Volume Properties
Accessible surface: 475.126	Positive charged surface: 396.616	Negative charged surface: 78.5101	Volume: 241.875
Hydrophobic surface: 354.606	Hydrophilic surface: 120.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03030585
PUBCHEM-ZINC03638943