MMsINC Database Search


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MMsINC code: MMs02667930

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n12nc(cc1-c1cc(ccc1NC2c1ccccc1)C)C

InChI:

InChI=1/C18H17N3/c1-12-8-9-16-15(10-12)17-11-13(2)20-21(17)18(19-16)14-6-4-3-5-7-14/h3-11,18-19H,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.816 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -4.49135	SlogP: 4.23484	Reactive groups: 0

Topological Properties
Globularity: 0.190034	Sterimol/B1: 2.80891	Sterimol/B2: 4.84025	Sterimol/B3: 5.02997
Sterimol/B4: 6.82888	Sterimol/L: 13.3367

Surface and Volume Properties
Accessible surface: 519.606	Positive charged surface: 314.679	Negative charged surface: 204.927	Volume: 280.875
Hydrophobic surface: 475.544	Hydrophilic surface: 44.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.