MMsINC Database Search


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MMsINC code: MMs00254921

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C1CC(Cc2nc(ncc12)NC1CC1)c1ccccc1

InChI:

InChI=1/C17H17N3O/c21-16-9-12(11-4-2-1-3-5-11)8-15-14(16)10-18-17(20-15)19-13-6-7-13/h1-5,10,12-13H,6-9H2,(H,18,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1273 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.46587	SlogP: 2.96357	Reactive groups: 0

Topological Properties
Globularity: 0.0570492	Sterimol/B1: 2.25889	Sterimol/B2: 3.56649	Sterimol/B3: 3.9201
Sterimol/B4: 6.69659	Sterimol/L: 16.8509

Surface and Volume Properties
Accessible surface: 537.199	Positive charged surface: 350.233	Negative charged surface: 186.967	Volume: 276.5
Hydrophobic surface: 403.752	Hydrophilic surface: 133.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.