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MMsINC code: MMs02645707

Type: Neutral
Formula: C₁₁H₂₃N₃O

SMILES:

O=C(N1CCN(CC1)CC)C(N)CCC

InChI:

InChI=1/C11H23N3O/c1-3-5-10(12)11(15)14-8-6-13(4-2)7-9-14/h10H,3-9,12H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5549 kcal/mol

Physical Properties
Molecular Weight: 213.325 g/mol	logS: -0.76662	SlogP: 0.2779	Reactive groups: 0

Topological Properties
Globularity: 0.103008	Sterimol/B1: 2.11988	Sterimol/B2: 2.61936	Sterimol/B3: 4.20937
Sterimol/B4: 6.90048	Sterimol/L: 12.4815

Surface and Volume Properties
Accessible surface: 460.192	Positive charged surface: 373.901	Negative charged surface: 86.2907	Volume: 232
Hydrophobic surface: 333.459	Hydrophilic surface: 126.733

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

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Ions/Tautomers related molecules

MMs02645708
PUBCHEM-ZINC00252398