MMsINC Database Search


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MMsINC code: MMs02005946

Type: Ionized
Formula: C₁₀H₂₃N₃O+2

SMILES:

O=C(N1CC[NH+](CC1)C(CC)C)C[NH3+]

InChI:

InChI=1/C10H21N3O/c1-3-9(2)12-4-6-13(7-5-12)10(14)8-11/h9H,3-8,11H2,1-2H3/p+2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9112 kcal/mol

Physical Properties
Molecular Weight: 201.314 g/mol	logS: -0.20262	SlogP: -2.2461	Reactive groups: 0

Topological Properties
Globularity: 0.132641	Sterimol/B1: 2.23774	Sterimol/B2: 3.03959	Sterimol/B3: 4.48488
Sterimol/B4: 5.5195	Sterimol/L: 13.2923

Surface and Volume Properties
Accessible surface: 439.568	Positive charged surface: 372.52	Negative charged surface: 67.0484	Volume: 223.5
Hydrophobic surface: 278.057	Hydrophilic surface: 161.511

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

MMs02005945
IFLAB-ZINC03866452