MMsINC Database Search


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MMsINC code: MMs02553068

Type: Ionized
Formula: C₁₁H₂₃N₃O+2

SMILES:

O=C(N1CC[NH+](CC1)C)C1[NH2+]CCCC1

InChI:

InChI=1/C11H21N3O/c1-13-6-8-14(9-7-13)11(15)10-4-2-3-5-12-10/h10,12H,2-9H2,1H3/p+2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9731 kcal/mol

Physical Properties
Molecular Weight: 213.325 g/mol	logS: -0.17616	SlogP: -2.5408	Reactive groups: 0

Topological Properties
Globularity: 0.0914473	Sterimol/B1: 2.8337	Sterimol/B2: 3.13388	Sterimol/B3: 4.12133
Sterimol/B4: 4.538	Sterimol/L: 14.0579

Surface and Volume Properties
Accessible surface: 445.367	Positive charged surface: 403.661	Negative charged surface: 41.7056	Volume: 232.125
Hydrophobic surface: 337.028	Hydrophilic surface: 108.339

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:

MMs02553067
OAKWOOD-ZINC04312784