MMsINC Database Search


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MMsINC code: MMs02625206

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

OCC(C(=O)N(Cc1cccnc1)C)c1ccccc1

InChI:

InChI=1/C16H18N2O2/c1-18(11-13-6-5-9-17-10-13)16(20)15(12-19)14-7-3-2-4-8-14/h2-10,15,19H,11-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8844 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -1.66827	SlogP: 2.0825	Reactive groups: 0

Topological Properties
Globularity: 0.127973	Sterimol/B1: 2.44988	Sterimol/B2: 3.33253	Sterimol/B3: 4.11266
Sterimol/B4: 7.22761	Sterimol/L: 13.6576

Surface and Volume Properties
Accessible surface: 508.735	Positive charged surface: 357.265	Negative charged surface: 151.47	Volume: 270.5
Hydrophobic surface: 422.243	Hydrophilic surface: 86.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.