MMsINC Database Search


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MMsINC code: MMs03237145

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)C(n1nnc2c1cccc2)CCC

InChI:

InChI=1/C17H19N3O/c1-3-6-16(13-9-11-14(21-2)12-10-13)20-17-8-5-4-7-15(17)18-19-20/h4-5,7-12,16H,3,6H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.707 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.91315	SlogP: 3.9249	Reactive groups: 0

Topological Properties
Globularity: 0.161505	Sterimol/B1: 2.13762	Sterimol/B2: 3.53251	Sterimol/B3: 4.76479
Sterimol/B4: 8.8384	Sterimol/L: 15.0682

Surface and Volume Properties
Accessible surface: 534.799	Positive charged surface: 338.049	Negative charged surface: 196.75	Volume: 285.875
Hydrophobic surface: 454.377	Hydrophilic surface: 80.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.