MMsINC Database Search


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MMsINC code: MMs01751466

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C1NC(=NC(C)=C1CCC(C)C)Nc1ccccc1C

InChI:

InChI=1/C17H23N3O/c1-11(2)9-10-14-13(4)18-17(20-16(14)21)19-15-8-6-5-7-12(15)3/h5-8,11H,9-10H2,1-4H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4386 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -4.87614	SlogP: 3.60292	Reactive groups: 0

Topological Properties
Globularity: 0.053398	Sterimol/B1: 2.57508	Sterimol/B2: 2.98469	Sterimol/B3: 4.09916
Sterimol/B4: 6.49979	Sterimol/L: 16.3451

Surface and Volume Properties
Accessible surface: 548.237	Positive charged surface: 362.025	Negative charged surface: 186.212	Volume: 297.125
Hydrophobic surface: 421.034	Hydrophilic surface: 127.203

Pharmacophoric Properties
Hydrogen bond donors: 2	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.