MMsINC Database Search


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MMsINC code: MMs03715618

Type: Ionized
Formula: C₁₀H₂₅N₂O₂+

SMILES:

OC(CC)CNCC[NH2+]CC(O)CC

InChI:

InChI=1/C10H24N2O2/c1-3-9(13)7-11-5-6-12-8-10(14)4-2/h9-14H,3-8H2,1-2H3/p+1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8971 kcal/mol

Physical Properties
Molecular Weight: 205.322 g/mol	logS: 0.24709	SlogP: -1.3188	Reactive groups: 0

Topological Properties
Globularity: 0.041972	Sterimol/B1: 2.93407	Sterimol/B2: 3.1308	Sterimol/B3: 3.56772
Sterimol/B4: 3.7198	Sterimol/L: 18.0272

Surface and Volume Properties
Accessible surface: 499.512	Positive charged surface: 412.431	Negative charged surface: 87.0806	Volume: 230.5
Hydrophobic surface: 345.365	Hydrophilic surface: 154.147

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03715617
PUBCHEM-ZINC06412430