MMsINC Database Search


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MMsINC code: MMs01024936

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O(C)c1cc2n(C)c(C(O)=O)c(c2cc1)CNC1CCCC1

InChI:

InChI=1/C17H22N2O3/c1-19-15-9-12(22-2)7-8-13(15)14(16(19)17(20)21)10-18-11-5-3-4-6-11/h7-9,11,18H,3-6,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9493 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -2.43791	SlogP: 3.5429	Reactive groups: 0

Topological Properties
Globularity: 0.0532569	Sterimol/B1: 2.94645	Sterimol/B2: 3.48395	Sterimol/B3: 3.56098
Sterimol/B4: 8.49823	Sterimol/L: 15.2466

Surface and Volume Properties
Accessible surface: 553.97	Positive charged surface: 421.052	Negative charged surface: 128.167	Volume: 298.125
Hydrophobic surface: 445.331	Hydrophilic surface: 108.639

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.