MMsINC Database Search


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MMsINC code: MMs02797962

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccc(Nc2ncc(cc2)C(=O)NC2CCCC2)cc1

InChI:

InChI=1/C18H21N3O2/c1-23-16-9-7-15(8-10-16)20-17-11-6-13(12-19-17)18(22)21-14-4-2-3-5-14/h6-12,14H,2-5H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3984 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.21075	SlogP: 3.5062	Reactive groups: 0

Topological Properties
Globularity: 0.0324931	Sterimol/B1: 2.43648	Sterimol/B2: 3.40707	Sterimol/B3: 3.54184
Sterimol/B4: 7.8677	Sterimol/L: 17.686

Surface and Volume Properties
Accessible surface: 590.204	Positive charged surface: 422.788	Negative charged surface: 167.416	Volume: 309.25
Hydrophobic surface: 515.703	Hydrophilic surface: 74.501

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.