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MMsINC code: MMs00931572

Type: Tautomer
Formula: C₁₄H₁₇N

SMILES:

N1C(C=CCC1CC=C)c1ccccc1

InChI:

InChI=1/C14H17N/c1-2-7-13-10-6-11-14(15-13)12-8-4-3-5-9-12/h2-6,8-9,11,13-15H,1,7,10H2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6108 kcal/mol

Physical Properties
Molecular Weight: 199.297 g/mol	logS: -2.35356	SlogP: 3.3174	Reactive groups: 0

Topological Properties
Globularity: 0.163595	Sterimol/B1: 2.36461	Sterimol/B2: 3.611	Sterimol/B3: 4.00412
Sterimol/B4: 7.91984	Sterimol/L: 12.1379

Surface and Volume Properties
Accessible surface: 441.821	Positive charged surface: 273.336	Negative charged surface: 168.486	Volume: 224
Hydrophobic surface: 365.151	Hydrophilic surface: 76.67

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

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Parent related molecule:

MMs00931571
CHEMDIV-ZINC04187903