MMsINC Database Search


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MMsINC code: MMs01336999

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O1N=C(NC1c1ccc(OCC)cc1O)c1ccccc1C

InChI:

InChI=1/C17H18N2O3/c1-3-21-12-8-9-14(15(20)10-12)17-18-16(19-22-17)13-7-5-4-6-11(13)2/h4-10,17,20H,3H2,1-2H3,(H,18,19)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8182 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.04559	SlogP: 3.17502	Reactive groups: 0

Topological Properties
Globularity: 0.0813319	Sterimol/B1: 2.5613	Sterimol/B2: 3.65388	Sterimol/B3: 4.28964
Sterimol/B4: 7.21257	Sterimol/L: 16.317

Surface and Volume Properties
Accessible surface: 542.672	Positive charged surface: 337.221	Negative charged surface: 205.451	Volume: 287
Hydrophobic surface: 425.437	Hydrophilic surface: 117.235

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.