MMsINC Database Search


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MMsINC code: MMs01931222

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O(C(=O)C1CCCN(C1)C(=O)CCc1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C18H23N3O3/c1-2-24-18(23)13-6-5-11-21(12-13)17(22)10-9-16-19-14-7-3-4-8-15(14)20-16/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2633 kcal/mol

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

Topological Properties
Globularity: 0.0346104	Sterimol/B1: 1.9817	Sterimol/B2: 3.28276	Sterimol/B3: 3.51014
Sterimol/B4: 7.3734	Sterimol/L: 20.0331

Surface and Volume Properties
Accessible surface: 622.437	Positive charged surface: 440.93	Negative charged surface: 181.507	Volume: 321.5
Hydrophobic surface: 495.68	Hydrophilic surface: 126.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.