MMsINC Database Search


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MMsINC code: MMs01713765

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O=C1NC(C(C(=O)N(CC)CC)=C(N1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H23N3O4/c1-5-21(6-2)16(22)14-11(3)19-18(24)20-15(14)12-7-9-13(10-8-12)17(23)25-4/h7-10,15H,5-6H2,1-4H3,(H2,19,20,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5207 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.21212	SlogP: 2.065	Reactive groups: 0

Topological Properties
Globularity: 0.157982	Sterimol/B1: 2.56296	Sterimol/B2: 2.99939	Sterimol/B3: 5.63491
Sterimol/B4: 9.46229	Sterimol/L: 15.2124

Surface and Volume Properties
Accessible surface: 588.387	Positive charged surface: 396.735	Negative charged surface: 191.652	Volume: 332
Hydrophobic surface: 396.857	Hydrophilic surface: 191.53

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.