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NCID-ZINC04777741

MMsINC code: MMs02404960

Type: Tautomer
Formula: C₁₁H₁₅N

SMILES:

N1(Cc2c(CC1C)cccc2)C

InChI:

InChI=1/C11H15N/c1-9-7-10-5-3-4-6-11(10)8-12(9)2/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.981 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -1.76741	SlogP: 2.32937	Reactive groups: 0

Topological Properties
Globularity: 0.0550564	Sterimol/B1: 2.6254	Sterimol/B2: 2.68404	Sterimol/B3: 2.83789
Sterimol/B4: 5.25434	Sterimol/L: 10.9119

Surface and Volume Properties
Accessible surface: 367.504	Positive charged surface: 264.621	Negative charged surface: 102.883	Volume: 179.125
Hydrophobic surface: 341.222	Hydrophilic surface: 26.282

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

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:

MMs02404959
NCID-ZINC04777741