MMsINC Database Search


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MMsINC code: MMs02552292

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2003 kcal/mol

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

Topological Properties
Globularity: 0.11218	Sterimol/B1: 2.74872	Sterimol/B2: 2.9494	Sterimol/B3: 4.15421
Sterimol/B4: 4.69876	Sterimol/L: 12.999

Surface and Volume Properties
Accessible surface: 422.441	Positive charged surface: 388.169	Negative charged surface: 34.2721	Volume: 213.625
Hydrophobic surface: 303.63	Hydrophilic surface: 118.811

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:

MMs02552291
OAKWOOD-ZINC04298634