MMsINC Database Search


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MMsINC code: MMs01148333

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

o1c2cc(n(c2cc1)CC=C)C(=O)NCC(C)C

InChI:

InChI=1/C14H18N2O2/c1-4-6-16-11-5-7-18-13(11)8-12(16)14(17)15-9-10(2)3/h4-5,7-8,10H,1,6,9H2,2-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2964 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.66227	SlogP: 3.0725	Reactive groups: 0

Topological Properties
Globularity: 0.059584	Sterimol/B1: 2.18625	Sterimol/B2: 4.01641	Sterimol/B3: 4.16903
Sterimol/B4: 5.86986	Sterimol/L: 14.4293

Surface and Volume Properties
Accessible surface: 504.626	Positive charged surface: 305.652	Negative charged surface: 198.974	Volume: 253.75
Hydrophobic surface: 358.747	Hydrophilic surface: 145.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.