MMsINC Database Search


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MMsINC code: MMs00328396

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

Oc1ccc(N2CC(CC2=O)C(=O)NCCC)cc1

InChI:

InChI=1/C14H18N2O3/c1-2-7-15-14(19)10-8-13(18)16(9-10)11-3-5-12(17)6-4-11/h3-6,10,17H,2,7-9H2,1H3,(H,15,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0946 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.60782	SlogP: 1.2713	Reactive groups: 0

Topological Properties
Globularity: 0.0204523	Sterimol/B1: 2.57049	Sterimol/B2: 3.58717	Sterimol/B3: 3.6245
Sterimol/B4: 4.71388	Sterimol/L: 17.9873

Surface and Volume Properties
Accessible surface: 510.51	Positive charged surface: 341.973	Negative charged surface: 168.537	Volume: 253.625
Hydrophobic surface: 356.998	Hydrophilic surface: 153.512

Pharmacophoric Properties
Hydrogen bond donors: 2	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.