MMsINC Database Search


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MMsINC code: MMs00108767

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1cc(O)c(cc1)CNc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C18H21N3O2/c1-3-10-21-16-7-5-4-6-15(16)20-18(21)19-12-13-8-9-14(23-2)11-17(13)22/h4-9,11,22H,3,10,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.272 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.0821	SlogP: 4.3054	Reactive groups: 0

Topological Properties
Globularity: 0.0699156	Sterimol/B1: 2.10783	Sterimol/B2: 3.35214	Sterimol/B3: 4.38173
Sterimol/B4: 9.09902	Sterimol/L: 17.8464

Surface and Volume Properties
Accessible surface: 590.013	Positive charged surface: 406.251	Negative charged surface: 183.762	Volume: 313
Hydrophobic surface: 480.208	Hydrophilic surface: 109.805

Pharmacophoric Properties
Hydrogen bond donors: 2	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.