MMsINC Database Search


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MMsINC code: MMs02409937

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N1(CC(C)=C(c2c1cccc2)CC)C

InChI:

InChI=1/C13H17N/c1-4-11-10(2)9-14(3)13-8-6-5-7-12(11)13/h5-8H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9056 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -2.80308	SlogP: 3.3199	Reactive groups: 0

Topological Properties
Globularity: 0.22187	Sterimol/B1: 2.21436	Sterimol/B2: 2.40613	Sterimol/B3: 4.68371
Sterimol/B4: 6.59037	Sterimol/L: 10.8916

Surface and Volume Properties
Accessible surface: 400.508	Positive charged surface: 283.335	Negative charged surface: 117.174	Volume: 211
Hydrophobic surface: 367.018	Hydrophilic surface: 33.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules: no related molecules available.