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NCID-ZINC01679189

MMsINC code: MMs02313806

Type: Ionized
Formula: C₁₀H₁₇N₂O+

SMILES:

O(Cc1ncccc1)CC[NH+](C)C

InChI:

InChI=1/C10H16N2O/c1-12(2)7-8-13-9-10-5-3-4-6-11-10/h3-6H,7-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1961 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 181.259 g/mol	logS: -0.26936	SlogP: 0.0091	Reactive groups: 0

Topological Properties
Globularity: 0.170895	Sterimol/B1: 2.26259	Sterimol/B2: 3.0345	Sterimol/B3: 4.88467
Sterimol/B4: 5.12829	Sterimol/L: 12.0831

Surface and Volume Properties
Accessible surface: 430.896	Positive charged surface: 365.419	Negative charged surface: 65.4763	Volume: 202.75
Hydrophobic surface: 361.862	Hydrophilic surface: 69.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02313805
NCID-ZINC01679189