MMsINC Database Search


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MMsINC code: MMs02682545

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O1CCOC12CCN(CC2)C(=O)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H22N2O3/c1-19-13-14(15-4-2-3-5-16(15)19)12-17(21)20-8-6-18(7-9-20)22-10-11-23-18/h2-5,13H,6-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2691 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -2.71286	SlogP: 2.44547	Reactive groups: 0

Topological Properties
Globularity: 0.0593634	Sterimol/B1: 2.37762	Sterimol/B2: 3.60357	Sterimol/B3: 3.62226
Sterimol/B4: 7.75392	Sterimol/L: 16.7437

Surface and Volume Properties
Accessible surface: 567.301	Positive charged surface: 428.213	Negative charged surface: 135.723	Volume: 309
Hydrophobic surface: 515.9	Hydrophilic surface: 51.401

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.