MMsINC Database Search


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MMsINC code: MMs00853186

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C18H23N3O4/c1-2-25-18(24)20-12-10-19(11-13-20)17(23)14-5-7-15(8-6-14)21-9-3-4-16(21)22/h5-8H,2-4,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9888 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -2.3731	SlogP: 1.7277	Reactive groups: 0

Topological Properties
Globularity: 0.0377924	Sterimol/B1: 1.969	Sterimol/B2: 2.97564	Sterimol/B3: 3.42024
Sterimol/B4: 8.82522	Sterimol/L: 17.7622

Surface and Volume Properties
Accessible surface: 614.268	Positive charged surface: 445.968	Negative charged surface: 168.3	Volume: 328.5
Hydrophobic surface: 486.911	Hydrophilic surface: 127.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.