MMsINC Database Search


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MMsINC code: MMs02633525

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

o1c(ccc1COc1ccc(cc1)C(C)C)C(=O)NN

InChI:

InChI=1/C15H18N2O3/c1-10(2)11-3-5-12(6-4-11)19-9-13-7-8-14(20-13)15(18)17-16/h3-8,10H,9,16H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4396 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -4.84406	SlogP: 2.8519	Reactive groups: 0

Topological Properties
Globularity: 0.0463047	Sterimol/B1: 2.6913	Sterimol/B2: 2.76667	Sterimol/B3: 4.65665
Sterimol/B4: 6.26664	Sterimol/L: 17.6067

Surface and Volume Properties
Accessible surface: 553.032	Positive charged surface: 345.861	Negative charged surface: 207.171	Volume: 268.75
Hydrophobic surface: 355.964	Hydrophilic surface: 197.068

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.