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NCID-ZINC01614729

MMsINC code: MMs02264534

Type: Ionized
Formula: C₁₁H₁₇N₂+

SMILES:

[NH+]1(CCc2c(C1)cccc2)CCN

InChI:

InChI=1/C11H16N2/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5-9,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8558 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -1.10717	SlogP: -0.14733	Reactive groups: 0

Topological Properties
Globularity: 0.0577304	Sterimol/B1: 2.67452	Sterimol/B2: 3.31136	Sterimol/B3: 3.80032
Sterimol/B4: 4.62966	Sterimol/L: 13.2486

Surface and Volume Properties
Accessible surface: 402.841	Positive charged surface: 304.106	Negative charged surface: 98.735	Volume: 197.375
Hydrophobic surface: 313.863	Hydrophilic surface: 88.978

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:

MMs02264532
NCID-ZINC01614729