MMsINC Database Search


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MMsINC code: MMs00922389

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)CCc1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C18H23N3O3/c1-2-24-18(23)13-9-11-21(12-10-13)17(22)8-7-16-19-14-5-3-4-6-15(14)20-16/h3-6,13H,2,7-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8607 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.66417	SlogP: 2.29717	Reactive groups: 0

Topological Properties
Globularity: 0.0509875	Sterimol/B1: 2.16518	Sterimol/B2: 3.82832	Sterimol/B3: 3.96512
Sterimol/B4: 8.14738	Sterimol/L: 18.6777

Surface and Volume Properties
Accessible surface: 623.676	Positive charged surface: 446.697	Negative charged surface: 176.98	Volume: 320.5
Hydrophobic surface: 495.164	Hydrophilic surface: 128.512

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.