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NCID-ZINC01669837

MMsINC code: MMs02305920

Type: Ionized
Formula: C₈H₁₈N₃O+

SMILES:

O=C(NCC)N1CC[NH+](CC1)C

InChI:

InChI=1/C8H17N3O/c1-3-9-8(12)11-6-4-10(2)5-7-11/h3-7H2,1-2H3,(H,9,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.758 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.252 g/mol	logS: 0.15211	SlogP: -1.4538	Reactive groups: 0

Topological Properties
Globularity: 0.0782679	Sterimol/B1: 2.85661	Sterimol/B2: 2.88112	Sterimol/B3: 3.69658
Sterimol/B4: 4.86647	Sterimol/L: 13.1994

Surface and Volume Properties
Accessible surface: 400.9	Positive charged surface: 354.719	Negative charged surface: 46.1804	Volume: 184.875
Hydrophobic surface: 287.938	Hydrophilic surface: 112.962

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

MMs02305919
NCID-ZINC01669837