MMsINC Database Search


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MMsINC code: MMs00404618

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C1N(C2CCCC2)C(=NC1)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C17H23N3O/c1-12(2)13-7-9-14(10-8-13)19-17-18-11-16(21)20(17)15-5-3-4-6-15/h7-10,12,15H,3-6,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5664 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -4.4134	SlogP: 3.3627	Reactive groups: 0

Topological Properties
Globularity: 0.0588357	Sterimol/B1: 2.13897	Sterimol/B2: 3.61883	Sterimol/B3: 4.78592
Sterimol/B4: 5.14435	Sterimol/L: 16.3732

Surface and Volume Properties
Accessible surface: 547.987	Positive charged surface: 387.87	Negative charged surface: 160.116	Volume: 295
Hydrophobic surface: 457.565	Hydrophilic surface: 90.422

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

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.