MMsINC Database Search


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MMsINC code: MMs00264051

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(C)c1cc2[nH]cc(c2cc1)CCNC(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8308 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.14189	SlogP: 2.24517	Reactive groups: 0

Topological Properties
Globularity: 0.0439515	Sterimol/B1: 2.42563	Sterimol/B2: 3.02717	Sterimol/B3: 4.06459
Sterimol/B4: 6.54267	Sterimol/L: 16.6187

Surface and Volume Properties
Accessible surface: 510.947	Positive charged surface: 364.156	Negative charged surface: 141.003	Volume: 249.625
Hydrophobic surface: 382.973	Hydrophilic surface: 127.974

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.