MMsINC Database Search


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MMsINC code: MMs02326358

Type: Tautomer
Formula: C₁₂H₁₇N

SMILES:

N1(CCCCc2c(C1)cccc2)C

InChI:

InChI=1/C12H17N/c1-13-9-5-4-7-11-6-2-3-8-12(11)10-13/h2-3,6,8H,4-5,7,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6839 kcal/mol

Physical Properties
Molecular Weight: 175.275 g/mol	logS: -2.15719	SlogP: 2.72107	Reactive groups: 0

Topological Properties
Globularity: 0.187445	Sterimol/B1: 2.20131	Sterimol/B2: 2.74327	Sterimol/B3: 4.55072
Sterimol/B4: 5.70045	Sterimol/L: 11.0554

Surface and Volume Properties
Accessible surface: 377.131	Positive charged surface: 282.545	Negative charged surface: 94.5859	Volume: 195
Hydrophobic surface: 373.99	Hydrophilic surface: 3.141

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

search links for this molecule:

Parent related molecule:

MMs02326357
NCID-ZINC01695352