MMsINC Database Search


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MMsINC code: MMs02670289

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

N=1C(C)(C)C(CC=1Nc1ccccc1)C

InChI:

InChI=1/C13H18N2/c1-10-9-12(15-13(10,2)3)14-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3769 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -2.77046	SlogP: 3.3154	Reactive groups: 0

Topological Properties
Globularity: 0.137539	Sterimol/B1: 2.59357	Sterimol/B2: 2.65554	Sterimol/B3: 4.6037
Sterimol/B4: 5.44315	Sterimol/L: 11.9958

Surface and Volume Properties
Accessible surface: 434.507	Positive charged surface: 286.581	Negative charged surface: 147.925	Volume: 222.25
Hydrophobic surface: 358.019	Hydrophilic surface: 76.488

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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Ions/Tautomers related molecules: no related molecules available.