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NCID-ZINC01663977

MMsINC code: MMs02300289

Type: Tautomer
Formula: C₁₃H₁₉N

SMILES:

N1(CCc2c(C1)cccc2)CCCC

InChI:

InChI=1/C13H19N/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14/h4-7H,2-3,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1031 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.4844	SlogP: 3.11117	Reactive groups: 0

Topological Properties
Globularity: 0.0553001	Sterimol/B1: 2.56925	Sterimol/B2: 3.40619	Sterimol/B3: 3.6354
Sterimol/B4: 5.37367	Sterimol/L: 14.3484

Surface and Volume Properties
Accessible surface: 436.857	Positive charged surface: 320.585	Negative charged surface: 116.272	Volume: 216.125
Hydrophobic surface: 408.588	Hydrophilic surface: 28.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02300288
NCID-ZINC01663977