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MMsINC code: MMs00929974

Type: Tautomer
Formula: C₁₃H₁₇N

SMILES:

N(C(CC(C=C)=C)c1ccccc1)C

InChI:

InChI=1/C13H17N/c1-4-11(2)10-13(14-3)12-8-6-5-7-9-12/h4-9,13-14H,1-2,10H2,3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4874 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -2.9497	SlogP: 3.1749	Reactive groups: 0

Topological Properties
Globularity: 0.214337	Sterimol/B1: 2.08956	Sterimol/B2: 2.56166	Sterimol/B3: 5.22104
Sterimol/B4: 6.55116	Sterimol/L: 12.2368

Surface and Volume Properties
Accessible surface: 428.539	Positive charged surface: 267.039	Negative charged surface: 161.5	Volume: 218
Hydrophobic surface: 361.511	Hydrophilic surface: 67.028

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00929973
CHEMDIV-ZINC04157109