MMsINC Database Search


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MMsINC code: MMs01638366

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C1NC(C(C(=O)N(C)C)=C(N1)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H23N3O2/c1-10(2)12-6-8-13(9-7-12)15-14(16(21)20(4)5)11(3)18-17(22)19-15/h6-10,15H,1-5H3,(H2,18,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1268 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -3.68033	SlogP: 2.6216	Reactive groups: 0

Topological Properties
Globularity: 0.134226	Sterimol/B1: 2.21639	Sterimol/B2: 5.32538	Sterimol/B3: 5.52739
Sterimol/B4: 5.99953	Sterimol/L: 14.1465

Surface and Volume Properties
Accessible surface: 544.089	Positive charged surface: 386.356	Negative charged surface: 157.734	Volume: 305.375
Hydrophobic surface: 396.379	Hydrophilic surface: 147.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.