MMsINC Database Search


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MMsINC code: MMs01649704

Type: Ionized
Formula: C₁₅H₃₀N₃O+

SMILES:

O=C(NC1CCCC1)C(NCC1[NH+](CCC1)CC)C

InChI:

InChI=1/C15H29N3O/c1-3-18-10-6-9-14(18)11-16-12(2)15(19)17-13-7-4-5-8-13/h12-14,16H,3-11H2,1-2H3,(H,17,19)/p+1/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9386 kcal/mol

Physical Properties
Molecular Weight: 268.425 g/mol	logS: -1.56627	SlogP: 0.0905	Reactive groups: 0

Topological Properties
Globularity: 0.085957	Sterimol/B1: 2.43753	Sterimol/B2: 3.03524	Sterimol/B3: 5.4747
Sterimol/B4: 6.56553	Sterimol/L: 16.0941

Surface and Volume Properties
Accessible surface: 568.89	Positive charged surface: 453.063	Negative charged surface: 115.828	Volume: 297.875
Hydrophobic surface: 474.71	Hydrophilic surface: 94.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01649703
ENAMINE-ZINC06005876