MMsINC Database Search


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MMsINC code: MMs02552468

Type: Ionized
Formula: C₁₁H₂₀N₃O₂+

SMILES:

O=C(N1CCC(CC1)C(=O)N)C1[NH2+]CCC1

InChI:

InChI=1/C11H19N3O2/c12-10(15)8-3-6-14(7-4-8)11(16)9-2-1-5-13-9/h8-9,13H,1-7H2,(H2,12,15)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.889 kcal/mol

Physical Properties
Molecular Weight: 226.3 g/mol	logS: -0.53947	SlogP: -1.5639	Reactive groups: 0

Topological Properties
Globularity: 0.13403	Sterimol/B1: 2.5117	Sterimol/B2: 2.79457	Sterimol/B3: 4.68642
Sterimol/B4: 5.48176	Sterimol/L: 12.9691

Surface and Volume Properties
Accessible surface: 439.79	Positive charged surface: 356.343	Negative charged surface: 83.4473	Volume: 225.125
Hydrophobic surface: 265.796	Hydrophilic surface: 173.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02552467
OAKWOOD-ZINC04298892