MMsINC Database Search


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MMsINC code: MMs03243826

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

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

InChI:

InChI=1/C16H17N3O/c1-3-15(12-8-10-13(20-2)11-9-12)19-16-7-5-4-6-14(16)17-18-19/h4-11,15H,3H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.03 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.39793	SlogP: 3.5348	Reactive groups: 0

Topological Properties
Globularity: 0.151184	Sterimol/B1: 2.30411	Sterimol/B2: 3.43117	Sterimol/B3: 4.69432
Sterimol/B4: 7.46699	Sterimol/L: 15.0943

Surface and Volume Properties
Accessible surface: 502.592	Positive charged surface: 312.147	Negative charged surface: 190.446	Volume: 269.625
Hydrophobic surface: 423.599	Hydrophilic surface: 78.993

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.