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NCID-ZINC01653993

MMsINC code: MMs02292848

Type: Neutral
Formula: C₈H₂₁N₃O

SMILES:

O(NCCCCCN)CCCN

InChI:

InChI=1/C8H21N3O/c9-5-2-1-3-7-11-12-8-4-6-10/h11H,1-10H2

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.9845 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 175.276 g/mol	logS: 0.37973	SlogP: -0.0146	Reactive groups: 1

Topological Properties
Globularity: 0.0206857	Sterimol/B1: 2.35442	Sterimol/B2: 2.61542	Sterimol/B3: 2.72261
Sterimol/B4: 3.20098	Sterimol/L: 17.7859

Surface and Volume Properties
Accessible surface: 465.753	Positive charged surface: 405.688	Negative charged surface: 60.0646	Volume: 199.75
Hydrophobic surface: 310.365	Hydrophilic surface: 155.388

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs02292849
NCID-ZINC01653993