MMsINC Database Search


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MMsINC code: MMs02326279

Type: Tautomer
Formula: C₁₂H₁₅N

SMILES:

NC1CC=CCC1c1ccccc1

InChI:

InChI=1/C12H15N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-7,11-12H,8-9,13H2/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7721 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -1.40433	SlogP: 2.4475	Reactive groups: 0

Topological Properties
Globularity: 0.188058	Sterimol/B1: 3.43371	Sterimol/B2: 3.82942	Sterimol/B3: 3.88608
Sterimol/B4: 4.24473	Sterimol/L: 12.0771

Surface and Volume Properties
Accessible surface: 387.463	Positive charged surface: 256.041	Negative charged surface: 131.422	Volume: 191.5
Hydrophobic surface: 305.465	Hydrophilic surface: 81.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02326278
NCID-ZINC01695255