MMsINC Database Search


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MMsINC code: MMs00631521

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(CC(C)C)c1ccc(cc1)CC(=O)NNC(=O)C

InChI:

InChI=1/C14H20N2O3/c1-10(2)9-19-13-6-4-12(5-7-13)8-14(18)16-15-11(3)17/h4-7,10H,8-9H2,1-3H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7373 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.66546	SlogP: 1.43117	Reactive groups: 0

Topological Properties
Globularity: 0.0529888	Sterimol/B1: 2.4325	Sterimol/B2: 3.41952	Sterimol/B3: 4.66268
Sterimol/B4: 5.05313	Sterimol/L: 18.3326

Surface and Volume Properties
Accessible surface: 549.763	Positive charged surface: 364.476	Negative charged surface: 185.288	Volume: 265.5
Hydrophobic surface: 391.833	Hydrophilic surface: 157.93

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.