MMsINC Database Search


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MMsINC code: MMs02641146

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(NC(CC)C)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C17H23N3O/c1-5-11(4)18-17(21)12-8-9-15-16(10-12)20-14(7-3)13(6-2)19-15/h8-11H,5-7H2,1-4H3,(H,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.345 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -2.71672	SlogP: 3.28284	Reactive groups: 0

Topological Properties
Globularity: 0.0633049	Sterimol/B1: 2.47994	Sterimol/B2: 2.94573	Sterimol/B3: 4.91248
Sterimol/B4: 6.04561	Sterimol/L: 16.4714

Surface and Volume Properties
Accessible surface: 565.209	Positive charged surface: 377.08	Negative charged surface: 188.129	Volume: 299.5
Hydrophobic surface: 418.685	Hydrophilic surface: 146.524

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.