MMsINC Database Search


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MMsINC code: MMs00818992

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)\C=C/C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C14H18N2O3/c1-3-16(4-2)12-7-5-11(6-8-12)15-13(17)9-10-14(18)19/h5-10H,3-4H2,1-2H3,(H,15,17)(H,18,19)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9708 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.67046	SlogP: 2.1121	Reactive groups: 0

Topological Properties
Globularity: 0.0473601	Sterimol/B1: 2.06974	Sterimol/B2: 2.51525	Sterimol/B3: 4.33154
Sterimol/B4: 6.74491	Sterimol/L: 14.7994

Surface and Volume Properties
Accessible surface: 503.177	Positive charged surface: 320.346	Negative charged surface: 182.831	Volume: 259.125
Hydrophobic surface: 317.91	Hydrophilic surface: 185.267

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

MMs00818993
CHEMBRIDGE-ZINC04982429