MMsINC Database Search


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MMsINC code: MMs01692053

Type: Ionized
Formula: C₁₃H₂₉N₃O+2

SMILES:

O=C(NCC)C([NH2+]C1CC[NH+](CC1)C(C)C)C

InChI:

InChI=1/C13H27N3O/c1-5-14-13(17)11(4)15-12-6-8-16(9-7-12)10(2)3/h10-12,15H,5-9H2,1-4H3,(H,14,17)/p+2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8249 kcal/mol

Physical Properties
Molecular Weight: 243.395 g/mol	logS: -1.24038	SlogP: -1.4699	Reactive groups: 0

Topological Properties
Globularity: 0.0905035	Sterimol/B1: 2.23478	Sterimol/B2: 2.84035	Sterimol/B3: 4.52145
Sterimol/B4: 6.61948	Sterimol/L: 15.9926

Surface and Volume Properties
Accessible surface: 525.48	Positive charged surface: 419.338	Negative charged surface: 106.141	Volume: 277.5
Hydrophobic surface: 384.274	Hydrophilic surface: 141.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01692052
ENAMINE-ZINC06651223