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NCID-ZINC01677397

MMsINC code: MMs02312387

Type: Ionized
Formula: C₈H₂₀N₂O₂+2

SMILES:

O(C(=O)CCC[NH3+])CC[NH+](C)C

InChI:

InChI=1/C8H18N2O2/c1-10(2)6-7-12-8(11)4-3-5-9/h3-7,9H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2701 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 176.26 g/mol	logS: 0.37713	SlogP: -2.3038	Reactive groups: 1

Topological Properties
Globularity: 0.0783205	Sterimol/B1: 2.02281	Sterimol/B2: 3.34164	Sterimol/B3: 4.53746
Sterimol/B4: 4.77815	Sterimol/L: 13.7777

Surface and Volume Properties
Accessible surface: 437.572	Positive charged surface: 403.422	Negative charged surface: 34.1495	Volume: 195
Hydrophobic surface: 266.715	Hydrophilic surface: 170.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02312386
NCID-ZINC01677397