MMsINC Database Search


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MMsINC code: MMs02552294

Type: Ionized
Formula: C₁₀H₂₁N₃O+2

SMILES:

O=C(N1CC[NH+](CC1)C)C1[NH2+]CCC1

InChI:

InChI=1/C10H19N3O/c1-12-5-7-13(8-6-12)10(14)9-3-2-4-11-9/h9,11H,2-8H2,1H3/p+2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9695 kcal/mol

Physical Properties
Molecular Weight: 199.298 g/mol	logS: 0.02561	SlogP: -2.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0966652	Sterimol/B1: 3.08791	Sterimol/B2: 3.32588	Sterimol/B3: 3.66996
Sterimol/B4: 4.19811	Sterimol/L: 13.2372

Surface and Volume Properties
Accessible surface: 422.292	Positive charged surface: 388.338	Negative charged surface: 33.9539	Volume: 210
Hydrophobic surface: 305.683	Hydrophilic surface: 116.609

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:

MMs02552293
OAKWOOD-ZINC04298635