MMsINC Database Search


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MMsINC code: MMs03232767

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

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

InChI:

InChI=1/C17H19N3O/c1-12(2)17(13-8-10-14(21-3)11-9-13)20-16-7-5-4-6-15(16)18-19-20/h4-12,17H,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7543 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.5997	SlogP: 3.7808	Reactive groups: 0

Topological Properties
Globularity: 0.158664	Sterimol/B1: 2.41343	Sterimol/B2: 4.07177	Sterimol/B3: 4.11295
Sterimol/B4: 7.51673	Sterimol/L: 15.0748

Surface and Volume Properties
Accessible surface: 523.531	Positive charged surface: 325.884	Negative charged surface: 197.647	Volume: 286.625
Hydrophobic surface: 433.411	Hydrophilic surface: 90.12

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.