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MMsINC code: MMs02405128

Type: Ionized
Formula: C₁₀H₂₁N₂O+

SMILES:

O=C(N(CC)CC)C1[NH2+]CCCC1

InChI:

InChI=1/C10H20N2O/c1-3-12(4-2)10(13)9-7-5-6-8-11-9/h9,11H,3-8H2,1-2H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4371 kcal/mol

Physical Properties
Molecular Weight: 185.291 g/mol	logS: -0.80824	SlogP: -0.0293	Reactive groups: 0

Topological Properties
Globularity: 0.186933	Sterimol/B1: 2.32822	Sterimol/B2: 3.44841	Sterimol/B3: 3.86932
Sterimol/B4: 6.45967	Sterimol/L: 11.9524

Surface and Volume Properties
Accessible surface: 414.257	Positive charged surface: 336.037	Negative charged surface: 78.2199	Volume: 207.75
Hydrophobic surface: 314.804	Hydrophilic surface: 99.453

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02405127
NCID-ZINC04777924