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MMsINC code: MMs02729074

Type: Neutral
Formula: C₁₈H₂₃N₃O₅

SMILES:

O=C1N(C(=O)CC1N1CCN(CC1)CCO)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H23N3O5/c1-26-18(25)13-2-4-14(5-3-13)21-16(23)12-15(17(21)24)20-8-6-19(7-9-20)10-11-22/h2-5,15,22H,6-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.177 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -2.02286	SlogP: -0.285	Reactive groups: 0

Topological Properties
Globularity: 0.075075	Sterimol/B1: 3.55373	Sterimol/B2: 3.60655	Sterimol/B3: 4.05406
Sterimol/B4: 7.86794	Sterimol/L: 17.107

Surface and Volume Properties
Accessible surface: 619.521	Positive charged surface: 458.334	Negative charged surface: 161.187	Volume: 335.125
Hydrophobic surface: 461.597	Hydrophilic surface: 157.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs02729075
PUBCHEM-ZINC00691887