MMsINC Database Search


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MMsINC code: MMs03123296

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

OC(C(N(N=Nc1ccc(cc1)C)C)C)c1ccccc1

InChI:

InChI=1/C17H21N3O/c1-13-9-11-16(12-10-13)18-19-20(3)14(2)17(21)15-7-5-4-6-8-15/h4-12,14,17,21H,1-3H3/b19-18+/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2059 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.59318	SlogP: 4.14312	Reactive groups: 0

Topological Properties
Globularity: 0.0521755	Sterimol/B1: 2.71165	Sterimol/B2: 3.03188	Sterimol/B3: 4.39904
Sterimol/B4: 6.83659	Sterimol/L: 17.3227

Surface and Volume Properties
Accessible surface: 559.705	Positive charged surface: 347.665	Negative charged surface: 212.039	Volume: 295.125
Hydrophobic surface: 519.965	Hydrophilic surface: 39.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.