MMsINC Database Search


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MMsINC code: MMs00573250

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O(C)c1ccc(cc1)CN1C(=O)C(N2CCC(CC2)C(=O)N)CC1=O

InChI:

InChI=1/C18H23N3O4/c1-25-14-4-2-12(3-5-14)11-21-16(22)10-15(18(21)24)20-8-6-13(7-9-20)17(19)23/h2-5,13,15H,6-11H2,1H3,(H2,19,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7696 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -2.37878	SlogP: 0.7864	Reactive groups: 0

Topological Properties
Globularity: 0.0692388	Sterimol/B1: 3.65245	Sterimol/B2: 3.88964	Sterimol/B3: 4.12952
Sterimol/B4: 4.94732	Sterimol/L: 19.1008

Surface and Volume Properties
Accessible surface: 585.946	Positive charged surface: 417.621	Negative charged surface: 168.325	Volume: 325.625
Hydrophobic surface: 415.674	Hydrophilic surface: 170.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00573251
CHEMBLOCK-ZINC04721224