MMsINC Database Search


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MMsINC code: MMs01390871

Type: Ionized
Formula: C₁₃H₂₃N₃O+2

SMILES:

O1CC[NH+](CC1)CCCNc1[n+](cccc1)C

InChI:

InChI=1/C13H21N3O/c1-15-7-3-2-5-13(15)14-6-4-8-16-9-11-17-12-10-16/h2-3,5,7H,4,6,8-12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.465 kcal/mol

Physical Properties
Molecular Weight: 237.347 g/mol	logS: -0.47083	SlogP: -0.4126	Reactive groups: 0

Topological Properties
Globularity: 0.0360815	Sterimol/B1: 2.04951	Sterimol/B2: 2.66973	Sterimol/B3: 3.73841
Sterimol/B4: 6.60067	Sterimol/L: 16.2068

Surface and Volume Properties
Accessible surface: 507.92	Positive charged surface: 438.139	Negative charged surface: 69.7814	Volume: 257.375
Hydrophobic surface: 411.199	Hydrophilic surface: 96.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 0

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:

MMs01390870
ENAMINE-ZINC03353127