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MMsINC code: MMs01535735

Type: Ionized
Formula: C₁₃H₂₆N₃O+

SMILES:

O=C(N1CC(CC(C1)C)C)CN1CC[NH2+]CC1

InChI:

InChI=1/C13H25N3O/c1-11-7-12(2)9-16(8-11)13(17)10-15-5-3-14-4-6-15/h11-12,14H,3-10H2,1-2H3/p+1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6221 kcal/mol

Physical Properties
Molecular Weight: 240.371 g/mol	logS: -0.60409	SlogP: -0.6301	Reactive groups: 0

Topological Properties
Globularity: 0.107437	Sterimol/B1: 2.30569	Sterimol/B2: 2.49461	Sterimol/B3: 5.03483
Sterimol/B4: 5.9247	Sterimol/L: 14.0602

Surface and Volume Properties
Accessible surface: 486.766	Positive charged surface: 425.731	Negative charged surface: 61.0348	Volume: 261.25
Hydrophobic surface: 365.808	Hydrophilic surface: 120.958

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01535734
ENAMINE-ZINC04218731